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

• ChemBase编号: 508436
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(n(nc1C)C)Cl
• Canonical SMILES: O=C1CC(c2c(N1)n(C)nc2c1ccccn1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H17ClN6O/c1-9-13(16(18)23(2)21-9)10-8-12(25)20-17-14(10)15(22-24(17)3)11-6-4-5-7-19-11/h4-7,10H,8H2,1-3H3,(H,20,25)
• InChIKey: NBKZIEGTKHUAHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1614895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5338483
• LogD (pH = 7.4): 1.5341278
• Log P: 1.5341321
• 摩尔折射率: 117.5223 cm^3
• 极化性: 36.79021 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.01
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2