5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 671196
• 分子式: C14H23N5S
• 平均质量: 293.43092
• 单一同位素质量: 293.16741676
• SMILES: n1c(n(nc1CCSC)CCC)CCc1cn(nc1)C
• Canonical SMILES: CCCn1nc(nc1CCc1cnn(c1)C)CCSC
• InChI: InChI=1S/C14H23N5S/c1-4-8-19-14(16-13(17-19)7-9-20-3)6-5-12-10-15-18(2)11-12/h10-11H,4-9H2,1-3H3
• InChIKey: RGOALWFJPBMRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1,2,4-triazole
• 别名: 5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[2-(methylthio)ethyl]-1-propyl-1H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7765508
• LogD (pH = 7.4): 2.7771916
• Log P: 2.7772
• 摩尔折射率: 107.7807 cm^3
• 极化性: 31.894775 Å^3
• 极化表面积: 48.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.8
• 极化表面积: 48.53 Å^2