4-(tert-butylsulfamoyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 726549
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NC(C)(C)C)c1ccc(C(=O)NCc2cn(nc2)CC)cc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-5-21-12-13(11-19-21)10-18-16(22)14-6-8-15(9-7-14)25(23,24)20-17(2,3)4/h6-9,11-12,20H,5,10H2,1-4H3,(H,18,22)
• InChIKey: GJXVHONKLZLUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tert-butylsulfamoyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(tert-butylsulfamoyl)-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-[(tert-butylamino)sulfonyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.879749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4402782
• LogD (pH = 7.4): 1.4390963
• Log P: 1.4403698
• 摩尔折射率: 109.1579 cm^3
• 极化性: 37.67507 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.86
• LOG S: -3.45
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6