1-cyclohexyl-3-hydroxy-4-(1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 534277
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1ncc[nH]1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ncc[nH]2)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C15H19N5O2/c21-11-8-10(13-16-6-7-17-13)12-14(18-11)20(19-15(12)22)9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H,16,17)(H,18,21)(H,19,22)
• InChIKey: OHKUYKCIQVCSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-hydroxy-4-(1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclohexyl-3-hydroxy-4-(1H-imidazol-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclohexyl-3-hydroxy-4-(1H-imidazol-2-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 7.6436896
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.82984644
• LogD (pH = 7.4): 1.2907144
• Log P: 1.3537828
• 摩尔折射率: 92.7009 cm^3
• 极化性: 30.431927 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 0.44
• LOG S: -1.77
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 2