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

• ChemBase编号: 759438
• 分子式: C14H16ClN5O3
• 平均质量: 337.76154
• 单一同位素质量: 337.09416708
• SMILES: c12c(C(c3c(n(nc3C)C)Cl)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2c(N1)n(CC(=O)O)nc2C)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H16ClN5O3/c1-6-11(13(15)19(3)17-6)8-4-9(21)16-14-12(8)7(2)18-20(14)5-10(22)23/h8H,4-5H2,1-3H3,(H,16,21)(H,22,23)
• InChIKey: PHWTWFKCDACLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-3-methyl-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: 3.3932433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.25268
• LogD (pH = 7.4): -3.4863806
• Log P: -0.42552716
• 摩尔折射率: 105.9631 cm^3
• 极化性: 31.110147 Å^3
• 极化表面积: 102.04 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.21
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 3