2-{4-phenyl-5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 653852
• 分子式: C18H14F3N3O
• 平均质量: 345.3184696
• 单一同位素质量: 345.10889674
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C(F)(F)F)ccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc(c1c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H14F3N3O/c19-18(20,21)14-8-4-7-13(9-14)17-16(12-5-2-1-3-6-12)23-11-24(17)10-15(22)25/h1-9,11H,10H2,(H2,22,25)
• InChIKey: HWMXFCPDUSIILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-phenyl-5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{4-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl}acetamide
• 别名: 2-{4-phenyl-5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.532771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0116825
• LogD (pH = 7.4): 3.2239072
• Log P: 3.2276433
• 摩尔折射率: 87.5679 cm^3
• 极化性: 34.827316 Å^3
• 极化表面积: 60.91 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: 1
• Log P: 3.13
• LOG S: -4.39
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4