3-[(2-methoxyphenyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 484438
• 分子式: C15H15F3N6O
• 平均质量: 352.3144096
• 单一同位素质量: 352.12594379
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)Cn1cnnc1)CC(F)(F)F
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)Cn1cnnc1)CC(F)(F)F
• InChI: InChI=1S/C15H15F3N6O/c1-25-12-5-3-2-4-11(12)6-13-21-14(7-23-9-19-20-10-23)24(22-13)8-15(16,17)18/h2-5,9-10H,6-8H2,1H3
• InChIKey: CIILEVKGRXFWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyphenyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(2-methoxyphenyl)methyl]-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(2-methoxybenzyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-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): 1.572533
• LogD (pH = 7.4): 1.5728763
• Log P: 1.5728807
• 摩尔折射率: 97.4024 cm^3
• 极化性: 30.450523 Å^3
• 极化表面积: 70.65 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: 1.7
• LOG S: -3.22
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7