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

• ChemBase编号: 404985
• 分子式: C13H16N6O3
• 平均质量: 304.30454
• 单一同位素质量: 304.1283884
• SMILES: c12c(C(c3ncnn3CC)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(C)nn2CC(=O)O
• InChI: InChI=1S/C13H16N6O3/c1-3-18-12(14-6-15-18)8-4-9(20)16-13-11(8)7(2)17-19(13)5-10(21)22/h6,8H,3-5H2,1-2H3,(H,16,20)(H,21,22)
• InChIKey: LPAILPBWYPQQDY-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子供体: 2
• Log P: -0.85
• LOG S: -2.0
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): -3.0485017
• LogD (pH = 7.4): -4.17141
• Log P: -1.1067722
• 摩尔折射率: 99.9397 cm^3
• 极化性: 28.380295 Å^3
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2878175
• 质子受体: 6
• 质子供体: 2