3-(2-phenylethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 546113
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: c1(n(nc(n1)CCc1ccccc1)CC(F)(F)F)C(n1ncnc1)C
• Canonical SMILES: CC(c1nc(nn1CC(F)(F)F)CCc1ccccc1)n1cncn1
• InChI: InChI=1S/C16H17F3N6/c1-12(25-11-20-10-21-25)15-22-14(23-24(15)9-16(17,18)19)8-7-13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3
• InChIKey: BZXZYUDZMDPAFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3620193
• LogD (pH = 7.4): 3.3622854
• Log P: 3.3622887
• 摩尔折射率: 110.0439 cm^3
• 极化性: 31.431347 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.93
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7