5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 580864
• 分子式: C14H13F3N6O
• 平均质量: 338.2878296
• 单一同位素质量: 338.11029373
• SMILES: n1(c(ncn1)CCCn1ncnc1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1ncnc1CCCn1cncn1)(F)F
• InChI: InChI=1S/C14H13F3N6O/c15-14(16,17)24-12-5-3-11(4-6-12)23-13(19-9-21-23)2-1-7-22-10-18-8-20-22/h3-6,8-10H,1-2,7H2
• InChIKey: ZUAIAFNKDPQLPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8677318
• LogD (pH = 7.4): 2.8683028
• Log P: 2.8683102
• 摩尔折射率: 88.1356 cm^3
• 极化性: 29.319304 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.36
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7