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

• ChemBase编号: 454798
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C17H21N5O3S/c1-3-14-18-17(20-19-14)26-11-16(24)21-7-8-22(15(23)10-21)12-5-4-6-13(9-12)25-2/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: DQHUUGYIBFFLGC-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-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.487835
• LogD (pH = 7.4): 1.4324996
• Log P: 1.4886019
• 摩尔折射率: 100.2228 cm^3
• 极化性: 37.825443 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.39
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6