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

• ChemBase编号: 348602
• 分子式: C11H10F3N3O2
• 平均质量: 273.2112096
• 单一同位素质量: 273.07251124
• SMILES: c1(nc(n[nH]1)COC)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: COCc1n[nH]c(n1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H10F3N3O2/c1-18-6-9-15-10(17-16-9)7-4-2-3-5-8(7)19-11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
• InChIKey: CWXMHWNXJVUQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-5-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(methoxymethyl)-5-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• 别名: 3-(methoxymethyl)-5-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.7710047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5472918
• LogD (pH = 7.4): 3.4007242
• Log P: 3.5495534
• 摩尔折射率: 68.1692 cm^3
• 极化性: 22.83535 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.17
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5