2-{3-methyl-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase编号: 379582
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(C(c3cn(nc3)c3c(C)cccc3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2cnn(c2)c2ccccc2C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C19H19N5O3/c1-11-5-3-4-6-15(11)23-9-13(8-20-23)14-7-16(25)21-19-18(14)12(2)22-24(19)10-17(26)27/h3-6,8-9,14H,7,10H2,1-2H3,(H,21,25)(H,26,27)
• InChIKey: TWLFWXDYONFMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC传统名: {3-methyl-4-[1-(2-methylphenyl)pyrazol-4-yl]-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: {3-methyl-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4357934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48377812
• LogD (pH = 7.4): -1.7544707
• Log P: 1.3591133
• 摩尔折射率: 111.0652 cm^3
• 极化性: 37.54226 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4