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

• ChemBase编号: 526468
• 分子式: C20H15F3N4
• 平均质量: 368.3551096
• 单一同位素质量: 368.12488116
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(C(F)(F)F)cccc1)c1ncc[nH]1
• Canonical SMILES: FC(c1ccccc1Cn1cnc(c1c1ncc[nH]1)c1ccccc1)(F)F
• InChI: InChI=1S/C20H15F3N4/c21-20(22,23)16-9-5-4-8-15(16)12-27-13-26-17(14-6-2-1-3-7-14)18(27)19-24-10-11-25-19/h1-11,13H,12H2,(H,24,25)
• InChIKey: YEMNEWWJUJHBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-4-phenyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazole
• IUPAC传统名: 5-(1H-imidazol-2-yl)-4-phenyl-1-{[2-(trifluoromethyl)phenyl]methyl}imidazole
• 别名: 5'-phenyl-3'-[2-(trifluoromethyl)benzyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.019549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.170523
• LogD (pH = 7.4): 4.532335
• Log P: 4.5401506
• 摩尔折射率: 107.1939 cm^3
• 极化性: 37.430046 Å^3
• 极化表面积: 46.5 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: 4.41
• LOG S: -5.65
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4