N-[3-({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}sulfamoyl)phenyl]acetamide

• ChemBase编号: 584292
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: S(=O)(=O)(NC(c1c(n(nc1)c1ccc(cc1)OC)C)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1cccc(c1)NC(=O)C)C
• InChI: InChI=1S/C21H24N4O4S/c1-14(24-30(27,28)20-7-5-6-17(12-20)23-16(3)26)21-13-22-25(15(21)2)18-8-10-19(29-4)11-9-18/h5-14,24H,1-4H3,(H,23,26)
• InChIKey: JSERHCOPBJAROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}sulfamoyl)phenyl]acetamide
• IUPAC传统名: N-[3-({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}sulfamoyl)phenyl]acetamide
• 别名: N-{3-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)sulfonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.008018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3093147
• LogD (pH = 7.4): 2.308471
• Log P: 2.3094196
• 摩尔折射率: 116.9816 cm^3
• 极化性: 45.117897 Å^3
• 极化表面积: 102.32 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: 7
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.87
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5