2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 734703
• 分子式: C14H22N8OS
• 平均质量: 350.44248
• 单一同位素质量: 350.16372836
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C14H22N8OS/c1-2-12-17-14(19-18-12)24-9-13(23)21-6-3-20(4-7-21)5-8-22-11-15-10-16-22/h10-11H,2-9H2,1H3,(H,17,18,19)
• InChIKey: GEWTXVPCLCBHAM-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]-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.250034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5499655
• LogD (pH = 7.4): 0.13067597
• Log P: 0.2121077
• 摩尔折射率: 106.4674 cm^3
• 极化性: 35.179077 Å^3
• 极化表面积: 95.83 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: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.95
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7