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

• ChemBase编号: 791971
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C17H21N5O2S/c1-3-14-18-17(20-19-14)25-11-16(24)21-8-9-22(15(23)10-21)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: XLFCNSOOTNWSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.183726
• LogD (pH = 7.4): 2.1283908
• Log P: 2.184493
• 摩尔折射率: 98.8008 cm^3
• 极化性: 37.043503 Å^3
• 极化表面积: 82.19 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: 2.09
• LOG S: -3.61
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5