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

• ChemBase编号: 522538
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(C(c3nc4c([nH]3)cccc4)CC(=O)N2)c(nn1C1CCCCC1)C
• Canonical SMILES: O=C1CC(c2nc3c([nH]2)cccc3)c2c(N1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C20H23N5O/c1-12-18-14(19-21-15-9-5-6-10-16(15)22-19)11-17(26)23-20(18)25(24-12)13-7-3-2-4-8-13/h5-6,9-10,13-14H,2-4,7-8,11H2,1H3,(H,21,22)(H,23,26)
• InChIKey: GLWITHBDHRRFBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.622327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6241372
• LogD (pH = 7.4): 2.7904098
• Log P: 2.7930696
• 摩尔折射率: 110.9537 cm^3
• 极化性: 39.03757 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.2
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2