N-{[4-(dimethylsulfamoyl)phenyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 735537
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2n(nc(c2)CCC)C)cc1)N(C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1ccc(cc1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-5-6-14-11-16(21(4)19-14)17(22)18-12-13-7-9-15(10-8-13)25(23,24)20(2)3/h7-11H,5-6,12H2,1-4H3,(H,18,22)
• InChIKey: IJTODNBZJQSMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{4-[(dimethylamino)sulfonyl]benzyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.35737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4496619
• LogD (pH = 7.4): 1.4497528
• Log P: 1.449754
• 摩尔折射率: 109.1973 cm^3
• 极化性: 37.604805 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.01
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6