4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 398235
• 分子式: C17H16N6O4
• 平均质量: 368.34674
• 单一同位素质量: 368.12330302
• SMILES: c12c(NC(=O)CC2c2cc(Cn3ncnc3)c(cc2)OC)[nH]nc1C(=O)O
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)C1CC(=O)Nc2c1c(n[nH]2)C(=O)O
• InChI: InChI=1S/C17H16N6O4/c1-27-12-3-2-9(4-10(12)6-23-8-18-7-19-23)11-5-13(24)20-16-14(11)15(17(25)26)21-22-16/h2-4,7-8,11H,5-6H2,1H3,(H,25,26)(H2,20,21,22,24)
• InChIKey: RJGXCFVPCKRNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.179723
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6623749
• LogD (pH = 7.4): -2.7744238
• Log P: 0.3776715
• 摩尔折射率: 107.8077 cm^3
• 极化性: 35.001423 Å^3
• 极化表面积: 135.02 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: 7
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.43
• 极化表面积: 135.02 Å^2
• 可自由旋转的化学键: 5