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

• ChemBase编号: 399482
• 分子式: C17H17F3N4
• 平均质量: 334.3388896
• 单一同位素质量: 334.14053122
• SMILES: c1(c2n(Cc3cc(C(F)(F)F)ccc3)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H17F3N4/c1-3-14-22-11(2)15(23-14)16-21-7-8-24(16)10-12-5-4-6-13(9-12)17(18,19)20/h4-9H,3,10H2,1-2H3,(H,22,23)
• InChIKey: LZJLSLMTQXKPRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.535594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.716331
• LogD (pH = 7.4): 3.4370847
• Log P: 3.4620457
• 摩尔折射率: 96.0888 cm^3
• 极化性: 31.941856 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: 3.19
• LOG S: -4.36
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5