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

• ChemBase编号: 463229
• 分子式: C17H18ClN3O5
• 平均质量: 379.79492
• 单一同位素质量: 379.09349837
• SMILES: c12c(c(nn1CC(=O)O)C)C(c1c(c(c(cc1)OC)OC)Cl)CC(=O)N2
• Canonical SMILES: COc1c(OC)ccc(c1Cl)C1CC(=O)Nc2c1c(C)nn2CC(=O)O
• InChI: InChI=1S/C17H18ClN3O5/c1-8-14-10(9-4-5-11(25-2)16(26-3)15(9)18)6-12(22)19-17(14)21(20-8)7-13(23)24/h4-5,10H,6-7H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: LUMWXCURKXZNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-chloro-3,4-dimethoxyphenyl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [4-(2-chloro-3,4-dimethoxyphenyl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(2-chloro-3,4-dimethoxyphenyl)-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: 3.2950187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9121742
• LogD (pH = 7.4): -2.0903492
• Log P: 1.0347152
• 摩尔折射率: 105.3935 cm^3
• 极化性: 35.771408 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.22
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5