1-{[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one

• ChemBase编号: 760597
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(nc(nn1CCO)CCSC)CN1C(=O)CCCCC1
• Canonical SMILES: CSCCc1nc(n(n1)CCO)CN1CCCCCC1=O
• InChI: InChI=1S/C14H24N4O2S/c1-21-10-6-12-15-13(18(16-12)8-9-19)11-17-7-4-2-3-5-14(17)20/h19H,2-11H2,1H3
• InChIKey: XHHJVSFZZCWIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one
• IUPAC传统名: 1-{[2-(2-hydroxyethyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}azepan-2-one
• 别名: 1-({1-(2-hydroxyethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)azepan-2-one

理论计算性质

JChem

• Acid pKa: 15.385376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8981187
• LogD (pH = 7.4): 0.89814717
• Log P: 0.8981475
• 摩尔折射率: 96.3716 cm^3
• 极化性: 32.388817 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.93
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7