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

• ChemBase编号: 630376
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2c(Cn3nccc3)cccc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C17H25N5O2S/c1-19(2)25(23,24)22-12-10-20(11-13-22)14-16-6-3-4-7-17(16)15-21-9-5-8-18-21/h3-9H,10-15H2,1-2H3
• InChIKey: FKRNNWOQRGVPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28296363
• LogD (pH = 7.4): 0.58990496
• Log P: 0.6273262
• 摩尔折射率: 110.6071 cm^3
• 极化性: 39.016945 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -1.91
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4