4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1-phenylpiperazin-2-one

• ChemBase编号: 785247
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H17N5O2S/c1-11-16-15(18-17-11)23-10-14(22)19-7-8-20(13(21)9-19)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,17,18)
• InChIKey: BXWPSAAHUQGJLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0350482
• LogD (pH = 7.4): 0.9866872
• Log P: 1.0357162
• 摩尔折射率: 89.1327 cm^3
• 极化性: 33.451065 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4