3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 684262
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c(nn(c1CCc1cc(OC)ccc1)CC(F)(F)F)C1CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C16H18F3N3O/c1-23-13-4-2-3-11(9-13)5-8-14-20-15(12-6-7-12)21-22(14)10-16(17,18)19/h2-4,9,12H,5-8,10H2,1H3
• InChIKey: GGVMUBHQCLWIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(3-methoxyphenyl)ethyl]-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): 4.0854363
• LogD (pH = 7.4): 4.085834
• Log P: 4.0858393
• 摩尔折射率: 91.836 cm^3
• 极化性: 29.51081 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.16
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7