(benzylsulfamoyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 677842
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C14H20N4O2S/c1-11-14(12(2)18-17-11)8-9-15-21(19,20)16-10-13-6-4-3-5-7-13/h3-7,15-16H,8-10H2,1-2H3,(H,17,18)
• InChIKey: NXSYRJYMZWASSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamide

理论计算性质

Provided by Chembridge

• LOG S: -3.04
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 1.86

JChem

• 摩尔折射率: 84.0438 cm^3
• 极化性: 32.54568 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.630653
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.82510656
• LogD (pH = 7.4): 0.82849866
• Log P: 0.8287711