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

• ChemBase编号: 359670
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1c(n(nc1C)C)Cl)CC(=O)N2
• Canonical SMILES: O=C1CC(c2c(N1)n(nc2O)C1CCCCC1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H22ClN5O2/c1-9-13(15(18)22(2)20-9)11-8-12(24)19-16-14(11)17(25)21-23(16)10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: GEAQEBYIBRMWJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6213255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4195638
• LogD (pH = 7.4): 2.2242947
• Log P: 2.4230413
• 摩尔折射率: 118.5956 cm^3
• 极化性: 35.88976 Å^3
• 极化表面积: 84.97 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: 1.87
• LOG S: -3.45
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 2