N-[4-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}sulfamoyl)phenyl]acetamide

• ChemBase编号: 719364
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c(c(cn1)C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H24N4O3S/c1-14-7-5-6-8-21(14)25-16(3)20(13-22-25)15(2)24-29(27,28)19-11-9-18(10-12-19)23-17(4)26/h5-13,15,24H,1-4H3,(H,23,26)
• InChIKey: AXUXELCBJBRRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}sulfamoyl)phenyl]acetamide
• IUPAC传统名: N-[4-({1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}sulfamoyl)phenyl]acetamide
• 别名: N-{4-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}amino)sulfonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.199143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9804122
• LogD (pH = 7.4): 2.9799006
• Log P: 2.9805124
• 摩尔折射率: 115.5596 cm^3
• 极化性: 44.355663 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.38
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5