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

• ChemBase编号: 781223
• 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(c3c(ccc(c3)C)C)n[nH]c2)CC1)N
• Canonical SMILES: Cc1ccc(cc1c1n[nH]cc1CN1CCN(CC1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H23N5O2S/c1-12-3-4-13(2)15(9-12)16-14(10-18-19-16)11-20-5-7-21(8-6-20)24(17,22)23/h3-4,9-10H,5-8,11H2,1-2H3,(H,18,19)(H2,17,22,23)
• InChIKey: MTZFUVZGOHKEMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.41791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51533717
• LogD (pH = 7.4): 1.3573636
• Log P: 1.3917434
• 摩尔折射率: 95.8317 cm^3
• 极化性: 38.44669 Å^3
• 极化表面积: 95.32 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: 2
• Log P: 0.62
• LOG S: -1.27
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3