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

• ChemBase编号: 223976
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cnccc1
• Canonical SMILES: O=C1CC(c2cccnc2)c2c(N1)c(cn2c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H15N3O3/c23-16-9-14(12-5-4-8-20-10-12)18-17(21-16)15(19(24)25)11-22(18)13-6-2-1-3-7-13/h1-8,10-11,14H,9H2,(H,21,23)(H,24,25)
• InChIKey: YYYTVANVCLRRKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279886
• PubChem CID: 49652635

理论计算性质

• Acid pKa: 3.7102103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49908724
• LogD (pH = 7.4): -1.0986719
• Log P: 1.133774
• 摩尔折射率: 103.6357 cm^3
• 极化性: 35.320972 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 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