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

• ChemBase编号: 763017
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12c(c(nn1C1CCCCC1)C)C(c1n[nH]c(c1)C(C)(C)C)CC(=O)N2
• Canonical SMILES: O=C1CC(c2n[nH]c(c2)C(C)(C)C)c2c(N1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-12-18-14(15-11-16(23-22-15)20(2,3)4)10-17(26)21-19(18)25(24-12)13-8-6-5-7-9-13/h11,13-14H,5-10H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: CUZRWSZFSKRWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-cyclohexyl-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-cyclohexyl-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-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: 13.1496315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2837975
• LogD (pH = 7.4): 3.2843504
• Log P: 3.2843583
• 摩尔折射率: 114.4248 cm^3
• 极化性: 38.819027 Å^3
• 极化表面积: 75.6 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: 3.14
• LOG S: -4.47
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3