4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid

• ChemBase编号: 11191
• 分子式: C11H8FN3O3
• 平均质量: 249.1979232
• 单一同位素质量: 249.05496935
• SMILES: c1(c(C(=O)O)[nH]cn1)C(=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(c1nc[nH]c1C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C11H8FN3O3/c12-6-1-3-7(4-2-6)15-10(16)8-9(11(17)18)14-5-13-8/h1-5H,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: VRQZJKLTBLHHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 5-[(4-fluorophenyl)carbamoyl]-3H-imidazole-4-carboxylic acid
• 别名: 5-(4-Fluoro-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid

登记号

• MDL号: MFCD03701695
• PubChem SID: 160974498
• PubChem CID: 784642

理论计算性质

• Acid pKa: 3.400704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0691125
• LogD (pH = 7.4): -2.137353
• Log P: 0.8435103
• 摩尔折射率: 61.5244 cm^3
• 极化性: 21.952803 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false