(benzylsulfamoyl)(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 526629
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: S(=O)(=O)(N(Cc1cn(nc1)c1c(C)cccc1)C)NCc1ccccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-16-8-6-7-11-19(16)23-15-18(12-20-23)14-22(2)26(24,25)21-13-17-9-4-3-5-10-17/h3-12,15,21H,13-14H2,1-2H3
• InChIKey: OYTRSLJEAWZENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (benzylsulfamoyl)(methyl){[1-(2-methylphenyl)pyrazol-4-yl]methyl}amine
• 别名: N'-benzyl-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}sulfamide

理论计算性质

JChem

• 摩尔折射率: 104.1598 cm^3
• 极化性: 41.117764 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.937912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.727878
• LogD (pH = 7.4): 2.7277985
• Log P: 2.7279105

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.24