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

• ChemBase编号: 469429
• 分子式: C15H14F3N5
• 平均质量: 321.3003696
• 单一同位素质量: 321.12013013
• SMILES: c1(c2n(ccn2)Cc2ccc(C(F)(F)F)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5/c1-2-23-14(20-10-21-23)13-19-7-8-22(13)9-11-3-5-12(6-4-11)15(16,17)18/h3-8,10H,2,9H2,1H3
• InChIKey: CQCVXHBKJVNXAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1397488
• LogD (pH = 7.4): 3.1806843
• Log P: 3.181237
• 摩尔折射率: 112.3889 cm^3
• 极化性: 28.751036 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.04
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5