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

• ChemBase编号: 338065
• 分子式: C15H12N6O3
• 平均质量: 324.29418
• 单一同位素质量: 324.09708827
• SMILES: c12c(NC(=O)CC1c1c(n[nH]c1)C(=O)O)[nH]nc2c1cnccc1
• Canonical SMILES: O=C1CC(c2c[nH]nc2C(=O)O)c2c(N1)[nH]nc2c1cccnc1
• InChI: InChI=1S/C15H12N6O3/c22-10-4-8(9-6-17-19-13(9)15(23)24)11-12(20-21-14(11)18-10)7-2-1-3-16-5-7/h1-3,5-6,8H,4H2,(H,17,19)(H,23,24)(H2,18,20,21,22)
• InChIKey: BGHWGBRRPOQAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-oxo-3-(pyridin-3-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-(pyridin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-(6-oxo-3-pyridin-3-yl-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: 3.1108687
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6503607
• LogD (pH = 7.4): -2.920855
• Log P: -0.55543065
• 摩尔折射率: 84.9491 cm^3
• 极化性: 31.975693 Å^3
• 极化表面积: 136.65 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: 6
• 质子供体: 4
• Log P: -0.38
• LOG S: -2.55
• 极化表面积: 136.65 Å^2
• 可自由旋转的化学键: 3