3-(furan-2-yl)-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 495009
• 分子式: C11H9F3N6O
• 平均质量: 298.2239696
• 单一同位素质量: 298.0789936
• SMILES: c1(nc(nn1CC(F)(F)F)c1occc1)c1n[nH]nc1C
• Canonical SMILES: Cc1n[nH]nc1c1nc(nn1CC(F)(F)F)c1ccco1
• InChI: InChI=1S/C11H9F3N6O/c1-6-8(17-19-16-6)10-15-9(7-3-2-4-21-7)18-20(10)5-11(12,13)14/h2-4H,5H2,1H3,(H,16,17,19)
• InChIKey: KCSVRBBFNKADCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(furan-2-yl)-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 4-[3-(2-furyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-5-methyl-2H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 9.814096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2608428
• LogD (pH = 7.4): 2.259241
• Log P: 2.2608645
• 摩尔折射率: 99.3247 cm^3
• 极化性: 24.473652 Å^3
• 极化表面积: 85.42 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: 2.07
• LOG S: -3.14
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4