2-{2-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 587883
• 分子式: C12H10F3N3O
• 平均质量: 269.2225096
• 单一同位素质量: 269.07759662
• SMILES: n1(c(ncc1)c1cc(C(F)(F)F)ccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c13-12(14,15)9-3-1-2-8(6-9)11-17-4-5-18(11)7-10(16)19/h1-6H,7H2,(H2,16,19)
• InChIKey: QFJXWGPKRZGVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[3-(trifluoromethyl)phenyl]imidazol-1-yl}acetamide
• 别名: 2-{2-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.054424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1030427
• LogD (pH = 7.4): 1.6344155
• Log P: 1.6521113
• 摩尔折射率: 72.8916 cm^3
• 极化性: 23.427273 Å^3
• 极化表面积: 60.91 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: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.22
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4