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

• ChemBase编号: 495266
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: n1(c(nc(n1)CCSC)CCCn1nccc1)C1CCCCC1
• Canonical SMILES: CSCCc1nn(c(n1)CCCn1cccn1)C1CCCCC1
• InChI: InChI=1S/C17H27N5S/c1-23-14-10-16-19-17(9-5-12-21-13-6-11-18-21)22(20-16)15-7-3-2-4-8-15/h6,11,13,15H,2-5,7-10,12,14H2,1H3
• InChIKey: WHIVTVDOUXZCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-[3-(pyrazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-3-[2-(methylthio)ethyl]-5-[3-(1H-pyrazol-1-yl)propyl]-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): 3.5530453
• LogD (pH = 7.4): 3.5536475
• Log P: 3.5536554
• 摩尔折射率: 119.1527 cm^3
• 极化性: 36.76658 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.23
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 8