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

• ChemBase编号: 413998
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C18H26N4S/c1-16-4-5-18(22-7-3-6-19-22)17(14-16)15-21-10-8-20(9-11-21)12-13-23-2/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: QGAZAYXXHQRTPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2898499
• LogD (pH = 7.4): 2.044478
• Log P: 3.153371
• 摩尔折射率: 101.1796 cm^3
• 极化性: 39.323032 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.43
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6