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

• ChemBase编号: 380237
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12n(nc(c1C(CC(=O)N2)CCn1nc(cc1C)C)C)CC(=O)O
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C16H21N5O3/c1-9-6-10(2)20(18-9)5-4-12-7-13(22)17-16-15(12)11(3)19-21(16)8-14(23)24/h6,12H,4-5,7-8H2,1-3H3,(H,17,22)(H,23,24)
• InChIKey: BTNKHPWQOOJNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC传统名: {4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: {4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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: 3.7557344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8413446
• LogD (pH = 7.4): -3.1972065
• Log P: -0.56619084
• 摩尔折射率: 110.5383 cm^3
• 极化性: 32.70754 Å^3
• 极化表面积: 102.04 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5