4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 708447
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(NCc1c(n(nc1)C)C)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C16H22N4O3S/c1-4-9-17-16(21)13-5-7-15(8-6-13)24(22,23)19-11-14-10-18-20(3)12(14)2/h5-8,10,19H,4,9,11H2,1-3H3,(H,17,21)
• InChIKey: YXYRNGFDXXITND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.884388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1082414
• LogD (pH = 7.4): 1.1072319
• Log P: 1.1084938
• 摩尔折射率: 105.026 cm^3
• 极化性: 35.765244 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: 1.31
• LOG S: -2.87
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6