(5-{[4-(4-chlorophenyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 413687
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1ccc(c2ccc(cc2)Cl)cc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O/c21-17-7-5-16(6-8-17)15-3-1-14(2-4-15)11-24-10-9-19-18(12-24)20(13-25)23-22-19/h1-8,25H,9-13H2,(H,22,23)
• InChIKey: DMRWTNYHPOIEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[4-(4-chlorophenyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[4-(4-chlorophenyl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: {5-[(4'-chlorobiphenyl-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.238134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2650661
• LogD (pH = 7.4): 2.8953743
• Log P: 3.23988
• 摩尔折射率: 102.4329 cm^3
• 极化性: 40.081993 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.26
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4