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

• ChemBase编号: 517457
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1(c(nnc1)SCC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CSc1nncn1C
• InChI: InChI=1S/C16H19N5O2S/c1-12-3-5-13(6-4-12)21-8-7-20(9-14(21)22)15(23)10-24-16-18-17-11-19(16)2/h3-6,11H,7-10H2,1-2H3
• InChIKey: OHNCTFDCOXZJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304843
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35565
• LogD (pH = 7.4): 0.35577244
• Log P: 0.355774
• 摩尔折射率: 94.7557 cm^3
• 极化性: 35.219215 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4