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

• ChemBase编号: 354267
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C15H20N6OS/c1-2-13-17-15(19-18-13)23-11-14(22)21-9-7-20(8-10-21)12-3-5-16-6-4-12/h3-6H,2,7-11H2,1H3,(H,17,18,19)
• InChIKey: LYIRSJMMHDDSDS-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-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(pyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.115093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58165395
• LogD (pH = 7.4): 0.68375957
• Log P: 0.79849184
• 摩尔折射率: 92.6425 cm^3
• 极化性: 34.31766 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.35
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4