1-(2-methanesulfonylethyl)-4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 786660
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H26N4O2S/c1-15-3-5-16(6-4-15)18-17(13-19-20-18)14-22-9-7-21(8-10-22)11-12-25(2,23)24/h3-6,13H,7-12,14H2,1-2H3,(H,19,20)
• InChIKey: PDJZDDUHCWCZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.508289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34363452
• LogD (pH = 7.4): 1.2509593
• Log P: 1.2921357
• 摩尔折射率: 102.211 cm^3
• 极化性: 41.076725 Å^3
• 极化表面积: 69.3 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: 0.52
• LOG S: -1.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6