4-benzyl-1-cyclohexyl-3-hydroxy-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 782864
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(c(nn1C1CCCCC1)O)C(CC(=O)N2)Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C19H23N3O2/c23-16-12-14(11-13-7-3-1-4-8-13)17-18(20-16)22(21-19(17)24)15-9-5-2-6-10-15/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,20,23)(H,21,24)
• InChIKey: IQLIZTVNGSMJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-cyclohexyl-3-hydroxy-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-benzyl-1-cyclohexyl-3-hydroxy-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-benzyl-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: 7.6618752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.986401
• LogD (pH = 7.4): 3.8048341
• Log P: 3.9893243
• 摩尔折射率: 104.8958 cm^3
• 极化性: 35.40816 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3