2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 348207
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c12c(n[nH]c1CCN(C(=O)Cc1sc(nc1C)C)C2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H22N4O2S/c1-12-18(27-13(2)21-12)10-19(25)24-9-8-16-15(11-24)20(23-22-16)14-6-4-5-7-17(14)26-3/h4-7H,8-11H2,1-3H3,(H,22,23)
• InChIKey: WOIOIWUWDHQLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9303954
• LogD (pH = 7.4): 1.9322959
• Log P: 1.9323205
• Molar Refractivity: 105.8308 cm^3
• Polarizability: 41.172123 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.83
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4