4-(3-chloropyridin-4-yl)-3-methyl-1-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 650986
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c12c(c(nn1c1ccc(cc1)C)C)C(c1c(Cl)cncc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccncc2Cl)c2c(N1)n(nc2C)c1ccc(cc1)C
• InChI: InChI=1S/C19H17ClN4O/c1-11-3-5-13(6-4-11)24-19-18(12(2)23-24)15(9-17(25)22-19)14-7-8-21-10-16(14)20/h3-8,10,15H,9H2,1-2H3,(H,22,25)
• InChIKey: JTCPWUQWQXMZBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1413767
• LogD (pH = 7.4): 3.1436846
• Log P: 3.1437151
• 摩尔折射率: 98.7251 cm^3
• 极化性: 37.49578 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2