5-[4-(1H-imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 498055
• 分子式: C14H12F3N5
• 平均质量: 307.2737896
• 单一同位素质量: 307.10448007
• SMILES: n1(c(nc(n1)C)c1ccc(n2cncc2)cc1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)n1cncc1)CC(F)(F)F
• InChI: InChI=1S/C14H12F3N5/c1-10-19-13(22(20-10)8-14(15,16)17)11-2-4-12(5-3-11)21-7-6-18-9-21/h2-7,9H,8H2,1H3
• InChIKey: CFOGAVDGVJNEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[4-(imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[4-(1H-imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-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): 2.3150175
• LogD (pH = 7.4): 2.8491905
• Log P: 2.8850827
• 摩尔折射率: 107.26 cm^3
• 极化性: 28.185965 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.92
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4