4-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 683015
• 分子式: C20H19F3N4
• 平均质量: 372.3868696
• 单一同位素质量: 372.15618129
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(C(F)(F)F)cc(n1)C)C=C(C)C
• Canonical SMILES: CC(=Cc1n(cnc1c1ccccc1)Cc1nc(C)cc(n1)C(F)(F)F)C
• InChI: InChI=1S/C20H19F3N4/c1-13(2)9-16-19(15-7-5-4-6-8-15)24-12-27(16)11-18-25-14(3)10-17(26-18)20(21,22)23/h4-10,12H,11H2,1-3H3
• InChIKey: QYCRSTNGCOAWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]methyl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7956023
• LogD (pH = 7.4): 5.110192
• Log P: 5.116538
• 摩尔折射率: 99.1738 cm^3
• 极化性: 37.546913 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.76
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4