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

• ChemBase编号: 224109
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c12n(cc(c1NC(=O)CC2c1ccncc1)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C20H17N3O4/c1-27-14-4-2-3-13(9-14)23-11-16(20(25)26)18-19(23)15(10-17(24)22-18)12-5-7-21-8-6-12/h2-9,11,15H,10H2,1H3,(H,22,24)(H,25,26)
• InChIKey: XPSFXBFPMAJCDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280019
• PubChem CID: 51052097

理论计算性质

• Acid pKa: 3.720385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27314067
• LogD (pH = 7.4): -1.3122367
• Log P: 0.8252172
• 摩尔折射率: 110.0989 cm^3
• 极化性: 37.849583 Å^3
• 极化表面积: 93.45 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