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

• ChemBase编号: 730405
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1c(n[nH]c1)c1ccccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2c[nH]nc2c2ccccc2)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C21H23N5O2/c27-17-11-15(16-12-22-24-19(16)13-7-3-1-4-8-13)18-20(23-17)26(25-21(18)28)14-9-5-2-6-10-14/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2,(H,22,24)(H,23,27)(H,25,28)
• InChIKey: AFLVNHXOVVHFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6217318
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8786871
• LogD (pH = 7.4): 3.6834192
• Log P: 3.8820155
• 摩尔折射率: 118.7464 cm^3
• 极化性: 41.316395 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3