7-(4-carboxyphenyl)-5-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

• ChemBase编号: 224036
• 分子式: C21H16N2O5
• 平均质量: 376.36214
• 单一同位素质量: 376.10592162
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)C(=O)O)c2c(N1)c(cn2c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H16N2O5/c24-17-10-15(12-6-8-13(9-7-12)20(25)26)19-18(22-17)16(21(27)28)11-23(19)14-4-2-1-3-5-14/h1-9,11,15H,10H2,(H,22,24)(H,25,26)(H,27,28)
• InChIKey: SVTOQCRIKRJKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-carboxyphenyl)-5-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• IUPAC传统名: 7-(4-carboxyphenyl)-5-oxo-1-phenyl-4H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

登记号

• PubChem SID: 164279946
• PubChem CID: 49652683

理论计算性质

• Acid pKa: 3.5735877
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20336878
• LogD (pH = 7.4): -3.5372052
• Log P: 3.0038
• 摩尔折射率: 113.0488 cm^3
• 极化性: 38.563507 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds