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

• ChemBase编号: 516124
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: n1(c(nc(n1)C)c1cc(COC)ccc1)CC(F)(F)F
• Canonical SMILES: COCc1cccc(c1)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C13H14F3N3O/c1-9-17-12(19(18-9)8-13(14,15)16)11-5-3-4-10(6-11)7-20-2/h3-6H,7-8H2,1-2H3
• InChIKey: CKZQMLXOJNSJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[3-(methoxymethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[3-(methoxymethyl)phenyl]-3-methyl-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): 2.9956908
• LogD (pH = 7.4): 2.9957561
• Log P: 2.9957569
• 摩尔折射率: 90.8787 cm^3
• 极化性: 25.536806 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.73
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5