4-{[4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid

• ChemBase编号: 223703
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(C(=O)Nc2ccc(C(=O)O)cc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H20N4O4/c1-29-16-8-4-13(5-9-16)19-18-17(22-12-23-18)10-11-25(19)21(28)24-15-6-2-14(3-7-15)20(26)27/h2-9,12,19H,10-11H2,1H3,(H,22,23)(H,24,28)(H,26,27)
• InChIKey: UIYYITPAOAQXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoic acid

登记号

• PubChem SID: 164279613
• PubChem CID: 49652426

理论计算性质

• Acid pKa: 4.1346755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.91320187
• LogD (pH = 7.4): -0.26866594
• Log P: 0.9886515
• 摩尔折射率: 107.57 cm^3
• 极化性: 40.164764 Å^3
• 极化表面积: 107.55 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