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

• ChemBase编号: 604700
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c1(n(nc(n1)CCSC)C1CCCCC1)C(Cn1nccc1)C
• Canonical SMILES: CSCCc1nn(c(n1)C(Cn1cccn1)C)C1CCCCC1
• InChI: InChI=1S/C17H27N5S/c1-14(13-21-11-6-10-18-21)17-19-16(9-12-23-2)20-22(17)15-7-4-3-5-8-15/h6,10-11,14-15H,3-5,7-9,12-13H2,1-2H3
• InChIKey: KYNXFSDQFDXYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-[1-(pyrazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-3-[2-(methylthio)ethyl]-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): 3.8156152
• LogD (pH = 7.4): 3.8160121
• Log P: 3.8160172
• 摩尔折射率: 118.9722 cm^3
• 极化性: 36.766018 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.34
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7