1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 696100
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C19H28N4S/c1-15-4-5-16(2)18(12-15)19-17(13-20-21-19)14-23-8-6-22(7-9-23)10-11-24-3/h4-5,12-13H,6-11,14H2,1-3H3,(H,20,21)
• InChIKey: GIPKKQURSRVEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.486629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1420523
• LogD (pH = 7.4): 2.909473
• Log P: 3.9182339
• 摩尔折射率: 106.3107 cm^3
• 极化性: 41.793114 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6