5-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 379080
• 分子式: C12H9ClFN3O3
• 平均质量: 297.6695632
• 单一同位素质量: 297.03164706
• SMILES: c1(c(C(=O)NCc2c(c(Cl)ccc2)F)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCc1cccc(c1F)Cl
• InChI: InChI=1S/C12H9ClFN3O3/c13-7-3-1-2-6(8(7)14)4-15-11(18)9-10(12(19)20)17-5-16-9/h1-3,5H,4H2,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: YTROQTILRCKXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(3-chloro-2-fluorobenzyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3348813
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34985358
• LogD (pH = 7.4): -1.7594339
• Log P: 0.95393544
• 摩尔折射率: 69.3834 cm^3
• 极化性: 25.587925 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.36
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4