(benzylsulfamoyl)[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 846292
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c23-25(24,21-14-16-7-3-1-4-8-16)20-12-11-17-13-19-22(15-17)18-9-5-2-6-10-18/h1-10,13,15,20-21H,11-12,14H2
• InChIKey: QXJIHQAYRWGPDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.613063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2794242
• LogD (pH = 7.4): 2.279238
• Log P: 2.2794743
• 摩尔折射率: 98.9769 cm^3
• 极化性: 39.278328 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.14
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6