1-(2-methanesulfonylethyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 609465
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: Cc1nn(cc1CN1CCN(CC1)CCS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C18H26N4O2S/c1-16-17(15-22(19-16)18-6-4-3-5-7-18)14-21-10-8-20(9-11-21)12-13-25(2,23)24/h3-7,15H,8-14H2,1-2H3
• InChIKey: IJWKAZKVNACCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.051785465
• LogD (pH = 7.4): 0.6365893
• Log P: 0.65864336
• 摩尔折射率: 101.6714 cm^3
• 极化性: 40.39236 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.41
• LOG S: -1.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6