5-(1H-imidazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 498475
• 分子式: C12H7F3N4O2
• 平均质量: 296.2047896
• 单一同位素质量: 296.05211014
• SMILES: n1c(c2[nH]cnc2)onc1c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1noc(n1)c1cnc[nH]1)(F)F
• InChI: InChI=1S/C12H7F3N4O2/c13-12(14,15)20-8-3-1-7(2-4-8)10-18-11(21-19-10)9-5-16-6-17-9/h1-6H,(H,16,17)
• InChIKey: YOUAYHKFXCFWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(3H-imidazol-4-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• 别名: 5-(1H-imidazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.934446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3728862
• LogD (pH = 7.4): 3.4556208
• Log P: 3.468368
• 摩尔折射率: 83.0894 cm^3
• 极化性: 24.741966 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.96
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4