5-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 711822
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: n1(c(nc(n1)CCOC)c1cc2c(OCO2)cc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)OCO2)CC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c1-21-5-4-12-18-13(20(19-12)7-14(15,16)17)9-2-3-10-11(6-9)23-8-22-10/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: NVAYPLQRGJVWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-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): 2.8319721
• LogD (pH = 7.4): 2.832018
• Log P: 2.8320186
• 摩尔折射率: 96.2313 cm^3
• 极化性: 28.162745 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6