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

• ChemBase编号: 527055
• 分子式: C19H14F3N5
• 平均质量: 369.3431696
• 单一同位素质量: 369.12013013
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)Cc1ncn[nH]1
• Canonical SMILES: FC(c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1)(F)F
• InChI: InChI=1S/C19H14F3N5/c20-19(21,22)15-8-6-14(7-9-15)18-17(13-4-2-1-3-5-13)24-12-27(18)10-16-23-11-25-26-16/h1-9,11-12H,10H2,(H,23,25,26)
• InChIKey: ZYVKMWXJRNSNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.68891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7459004
• LogD (pH = 7.4): 3.946704
• Log P: 3.9719064
• 摩尔折射率: 96.4622 cm^3
• 极化性: 37.216736 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.82
• LOG S: -5.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4