5-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 612383
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: n1(c(nc(n1)C)Cc1c(cc(cc1)OC)OC)CC(F)(F)F
• Canonical SMILES: COc1cc(OC)ccc1Cc1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O2/c1-9-18-13(20(19-9)8-14(15,16)17)6-10-4-5-11(21-2)7-12(10)22-3/h4-5,7H,6,8H2,1-3H3
• InChIKey: DSTSNTZXYHFTIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(2,4-dimethoxybenzyl)-3-methyl-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): 2.7540534
• LogD (pH = 7.4): 2.7543154
• Log P: 2.7543187
• 摩尔折射率: 86.299 cm^3
• 极化性: 27.40699 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: 2.43
• LOG S: -3.58
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6