N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 394989
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: C(=O)(c1ncc[nH]1)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(C(=O)c1ncc[nH]1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c1-19(12(20)11-17-6-7-18-11)8-9-4-2-3-5-10(9)13(14,15)16/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: DPVYSVOKDZRQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazole-2-carboxamide
• 别名: N-methyl-N-[2-(trifluoromethyl)benzyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 67.9481 cm^3
• 极化性: 24.441763 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.823332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1303325
• LogD (pH = 7.4): 2.1310315
• Log P: 2.1326346

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.69