1-(2H-1,3-benzodioxol-5-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 610064
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(OCO2)cc1)C(n1cncc1)C
• Canonical SMILES: CSCCc1nn(c(n1)C(n1cncc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N5O2S/c1-12(21-7-6-18-10-21)17-19-16(5-8-25-2)20-22(17)13-3-4-14-15(9-13)24-11-23-14/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3
• InChIKey: TXWSTGGNGFZTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[1-(imidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-[2-(methylthio)ethyl]-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): 2.327634
• LogD (pH = 7.4): 2.898696
• Log P: 2.9623148
• 摩尔折射率: 97.3513 cm^3
• 极化性: 37.508934 Å^3
• 极化表面积: 66.99 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: 2.62
• LOG S: -4.04
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6