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CAS No. : | 1357072-61-7 | MDL No. : | MFCD26960936 |
Formula : | C17H14N8S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JYXHZDNTBJUJNH-UHFFFAOYSA-N |
M.W : | 362.41 | Pubchem ID : | 56650915 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 23 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 98.38 |
TPSA : | 104.02 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.26 cm/s |
Log Po/w (iLOGP) : | 2.67 |
Log Po/w (XLOGP3) : | 1.76 |
Log Po/w (WLOGP) : | 2.56 |
Log Po/w (MLOGP) : | 2.72 |
Log Po/w (SILICOS-IT) : | 0.79 |
Consensus Log Po/w : | 2.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.65 |
Solubility : | 0.0807 mg/ml ; 0.000223 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.56 |
Solubility : | 0.0994 mg/ml ; 0.000274 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.91 |
Solubility : | 0.00443 mg/ml ; 0.0000122 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.05 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87.2% | With caesium carbonate In N,N-dimethyl-formamide at 100℃; for 10 h; Inert atmosphere | EXAMPLE 1A 6-(1-Methyl-1H-pyrazol-4-yl)-3-(2-methyl-2H-indazol-5-ylthio)-[1,2,4]triazolo[4,3-b]pyridazine To a solution of 6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine-3-thiol (50 g, 268 mmol) in DMF (750 mL) is added 5-iodo-2-methyl-2H-indazole (55.5 g, 215.1 mmol), 2-Pyridinecarboxylic Acid (5.5 g, 44.7 mmoles), Copper (I) Iodide (4 g, 21.0 mmoles), and Cesium Carbonate (212.5 g, 652.2 moles). The mixture is under N2 and stirred at 100° C. for 10 hours. The reaction mixture is then cooled to room temperature and poured into water (2000 mL). After stirring at room temperature for 30 min, the mixture is extracted with a mixed solvent (2 L*2, CHCl3/IPA=3/1). The combined organic layer is then washed four times with mixed solution (25percent NH4OH(aq)/brine=1/4; 800 mL), sat. LiCl(aq) (1 L), sat. brine (1.5 L*2), and dry over Na2SO4. The organic solution is concentrated under reduced pressure to give a brown crude solid product. The crude product is triturated with ethyl acetate (800 mL) at room temperature for 3 hours and the pure product is collected by filtration to afford the title compound (68 g, 87.2percent) as a white solid. MS (m/z): 363.0 (M+H). |