4-[6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 499963
• 分子式: C14H11N5O3S
• 平均质量: 329.33384
• 单一同位素质量: 329.05826024
• SMILES: c12c(NC(=O)CC2c2c(n[nH]c2)C(=O)O)[nH]nc1c1sccc1
• Canonical SMILES: O=C1CC(c2c[nH]nc2C(=O)O)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C14H11N5O3S/c20-9-4-6(7-5-15-17-11(7)14(21)22)10-12(8-2-1-3-23-8)18-19-13(10)16-9/h1-3,5-6H,4H2,(H,15,17)(H,21,22)(H2,16,18,19,20)
• InChIKey: MWFAWHZRIFCKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[6-oxo-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[6-oxo-3-(2-thienyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1512773
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.83901215
• LogD (pH = 7.4): -1.9806107
• Log P: 1.4887578
• 摩尔折射率: 83.9959 cm^3
• 极化性: 31.576632 Å^3
• 极化表面积: 123.76 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: 4
• Log P: 1.04
• LOG S: -2.49
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 3