2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 636427
• 分子式: C10H15N7OS2
• 平均质量: 313.4024
• 单一同位素质量: 313.07795014
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H15N7OS2/c1-2-7-13-10(16-14-7)20-6-8(18)11-3-4-19-9-5-12-17-15-9/h5H,2-4,6H2,1H3,(H,11,18)(H,12,15,17)(H,13,14,16)
• InChIKey: OYZKEHLUOYFISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.481909
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.73361325
• LogD (pH = 7.4): 0.46343267
• Log P: 0.73801
• 摩尔折射率: 81.7029 cm^3
• 极化性: 30.192316 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.15
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 8