ethyl 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 689806
• 分子式: C11H14F3N3O3
• 平均质量: 293.2423696
• 单一同位素质量: 293.09872598
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N(CC(F)(F)F)CC
• InChI: InChI=1S/C11H14F3N3O3/c1-3-17(5-11(12,13)14)9(18)7-8(16-6-15-7)10(19)20-4-2/h6H,3-5H2,1-2H3,(H,15,16)
• InChIKey: OKCNCWLLQZYVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[ethyl(2,2,2-trifluoroethyl)amino]carbonyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.3793073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88218755
• LogD (pH = 7.4): 0.18614158
• Log P: 0.9308088
• 摩尔折射率: 64.3627 cm^3
• 极化性: 23.285414 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 1.03
• LOG S: -2.22
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7