2-{[4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}acetic acid

• ChemBase编号: 222822
• 分子式: C15H15BrN4O3
• 平均质量: 379.2086
• 单一同位素质量: 378.03275236
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ccc(cc1)Br)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)N1CCc2c(C1c1ccc(cc1)Br)[nH]cn2
• InChI: InChI=1S/C15H15BrN4O3/c16-10-3-1-9(2-4-10)14-13-11(18-8-19-13)5-6-20(14)15(23)17-7-12(21)22/h1-4,8,14H,5-7H2,(H,17,23)(H,18,19)(H,21,22)
• InChIKey: PUQRKXDWSIECNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}acetic acid
• IUPAC传统名: [4-(4-bromophenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]acetic acid

登记号

• PubChem SID: 164278732
• PubChem CID: 45490501

理论计算性质

• Acid pKa: 3.5412724
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42060402
• LogD (pH = 7.4): -1.5929223
• Log P: -0.35286754
• 摩尔折射率: 85.9996 cm^3
• 极化性: 32.86702 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