1-cyclohexyl-3-hydroxy-4-(quinolin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 411500
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1c3c(ncc1)cccc3)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccnc3c2cccc3)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C21H22N4O2/c26-18-12-16(14-10-11-22-17-9-5-4-8-15(14)17)19-20(23-18)25(24-21(19)27)13-6-2-1-3-7-13/h4-5,8-11,13,16H,1-3,6-7,12H2,(H,23,26)(H,24,27)
• InChIKey: BNZMZBOCEGDJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-hydroxy-4-(quinolin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclohexyl-3-hydroxy-4-(quinolin-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclohexyl-3-hydroxy-4-quinolin-4-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 7.623274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6660433
• LogD (pH = 7.4): 3.503578
• Log P: 3.7024105
• 摩尔折射率: 114.2161 cm^3
• 极化性: 40.17586 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.66
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2