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

• ChemBase编号: 223888
• 分子式: C20H17BrN4O3
• 平均质量: 441.27798
• 单一同位素质量: 440.04840242
• SMILES: N1(C(=O)Nc2cc(C(=O)O)ccc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H17BrN4O3/c21-14-6-4-12(5-7-14)18-17-16(22-11-23-17)8-9-25(18)20(28)24-15-3-1-2-13(10-15)19(26)27/h1-7,10-11,18H,8-9H2,(H,22,23)(H,24,28)(H,26,27)
• InChIKey: SESSQKLHUSCRIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279798
• PubChem CID: 49652570

理论计算性质

• Acid pKa: 3.9130435
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.807308
• LogD (pH = 7.4): 0.6297685
• Log P: 1.8800782
• 摩尔折射率: 108.7296 cm^3
• 极化性: 40.454407 Å^3
• 极化表面积: 98.32 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