ethyl 5-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate

• ChemBase编号: 509800
• 分子式: C15H13F4N3O3
• 平均质量: 359.2756328
• 单一同位素质量: 359.08930417
• SMILES: c1(c(C(=O)NCc2c(C(F)(F)F)ccc(c2)F)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O3/c1-2-25-14(24)12-11(21-7-22-12)13(23)20-6-8-5-9(16)3-4-10(8)15(17,18)19/h3-5,7H,2,6H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NEKWZNVRCAQLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[5-fluoro-2-(trifluoromethyl)benzyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.4256034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0961738
• LogD (pH = 7.4): 1.4143505
• Log P: 2.140252
• 摩尔折射率: 80.07 cm^3
• 极化性: 28.8513 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7