3-cyclopropyl-1-(2,2,2-trifluoroethyl)-5-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 476725
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1nc(nn1CC(F)(F)F)C1CC1)OC
• InChI: InChI=1S/C16H18F3N3O3/c1-23-11-7-13(25-3)12(24-2)6-10(11)15-20-14(9-4-5-9)21-22(15)8-16(17,18)19/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: HZPOPRRELZXDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,2,2-trifluoroethyl)-5-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,2,2-trifluoroethyl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,2,2-trifluoroethyl)-5-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3106308
• LogD (pH = 7.4): 3.3106537
• Log P: 3.3106542
• 摩尔折射率: 106.1004 cm^3
• 极化性: 31.77024 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7