4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 358865
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1[nH]cnc1C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c1-9-12(20-8-19-9)13(21)18-7-6-10-4-2-3-5-11(10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,21)(H,19,20)
• InChIKey: BMWKXLDXGOYWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.965194
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7353778
• LogD (pH = 7.4): 1.8692604
• Log P: 1.8714463
• 摩尔折射率: 72.7982 cm^3
• 极化性: 26.179264 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.48
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5