4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 659077
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n3nccc3)cc(cc2C)C)CC1)N
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N5O2S/c1-13-10-14(2)15(16(11-13)21-5-3-4-18-21)12-19-6-8-20(9-7-19)24(17,22)23/h3-5,10-11H,6-9,12H2,1-2H3,(H2,17,22,23)
• InChIKey: CTEILXNVLIAQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide
• 别名: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1443187
• LogD (pH = 7.4): 1.0499456
• Log P: 1.1403022
• 摩尔折射率: 95.7418 cm^3
• 极化性: 37.773273 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.18
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3