5-(2-methyloxolan-2-yl)-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 857920
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1(c(nc(n1)CCc1ccccc1)C1(OCCC1)C)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1C1(C)CCCO1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-16(10-5-11-24-16)15-21-14(22-23(15)12-17(18,19)20)9-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
• InChIKey: ZNAGYPYNXLNNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyloxolan-2-yl)-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2-methyloxolan-2-yl)-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(2-methyltetrahydrofuran-2-yl)-3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1558733
• LogD (pH = 7.4): 4.1558833
• Log P: 4.155884
• 摩尔折射率: 96.4266 cm^3
• 极化性: 31.412779 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.54
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6