5-(2-methoxy-6-methylphenyl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 579351
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: c1(n(nc(n1)CCOC)CC(F)(F)F)c1c(OC)cccc1C
• Canonical SMILES: COCCc1nc(n(n1)CC(F)(F)F)c1c(C)cccc1OC
• InChI: InChI=1S/C15H18F3N3O2/c1-10-5-4-6-11(23-3)13(10)14-19-12(7-8-22-2)20-21(14)9-15(16,17)18/h4-6H,7-9H2,1-3H3
• InChIKey: NWXZIYCPPJFRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-6-methylphenyl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2-methoxy-6-methylphenyl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-5-(2-methoxy-6-methylphenyl)-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): 3.448619
• LogD (pH = 7.4): 3.4486423
• Log P: 3.4486427
• 摩尔折射率: 101.9688 cm^3
• 极化性: 29.850557 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.45
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7