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

• ChemBase编号: 375748
• 分子式: C14H11F3N6
• 平均质量: 320.2725496
• 单一同位素质量: 320.09972904
• SMILES: c1(n(nc(n1)C1CC1)c1c(C(F)(F)F)cccc1)c1ncn[nH]1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1c1ncn[nH]1)C1CC1)(F)F
• InChI: InChI=1S/C14H11F3N6/c15-14(16,17)9-3-1-2-4-10(9)23-13(12-18-7-19-21-12)20-11(22-23)8-5-6-8/h1-4,7-8H,5-6H2,(H,18,19,21)
• InChIKey: PDEWZELWCKQWQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.954029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4425242
• LogD (pH = 7.4): 2.911023
• Log P: 3.4571035
• 摩尔折射率: 99.5196 cm^3
• 极化性: 27.942696 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.34
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3