N-{[4-(dimethylsulfamoyl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 698837
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCc2c(n(nc2C)C)C)cc1)N(C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-13-17(14(2)22(5)20-13)10-11-18(23)19-12-15-6-8-16(9-7-15)26(24,25)21(3)4/h6-9H,10-12H2,1-5H3,(H,19,23)
• InChIKey: IQDFOPYOCBEASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{4-[(dimethylamino)sulfonyl]benzyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.97919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0064236
• LogD (pH = 7.4): 1.008912
• Log P: 1.0089438
• 摩尔折射率: 113.894 cm^3
• 极化性: 39.565464 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: 0.87
• LOG S: -2.7
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6