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

• ChemBase编号: 605895
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(n3nc(cc3C)C)ccc2)CC1)N
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N5O2S/c1-13-10-14(2)21(18-13)16-5-3-4-15(11-16)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: HUNWGTVBMRDLBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48064888
• LogD (pH = 7.4): 0.40559274
• Log P: 0.44439092
• 摩尔折射率: 95.4006 cm^3
• 极化性: 37.76829 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