3-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 843052
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCc1c(C)n[nH]c1C)C)N(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12-16(13(2)19-18-12)9-10-21(5)25(23,24)15-8-6-7-14(11-15)17(22)20(3)4/h6-8,11H,9-10H2,1-5H3,(H,18,19)
• InChIKey: KDQRHZGZAFOSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]sulfonyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.186391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9694794
• LogD (pH = 7.4): 0.9728281
• Log P: 0.97287095
• 摩尔折射率: 99.6773 cm^3
• 极化性: 37.60019 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.92
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5