N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-sulfamoylbenzamide

• ChemBase编号: 680261
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc(cc1)S(=O)(=O)N)C)CC
• InChI: InChI=1S/C16H22N4O3S/c1-4-13(5-2)20-15(10-11(3)19-20)18-16(21)12-6-8-14(9-7-12)24(17,22)23/h6-10,13H,4-5H2,1-3H3,(H,18,21)(H2,17,22,23)
• InChIKey: CDPCRRXYWNKRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.841723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.137523
• LogD (pH = 7.4): 2.1367145
• Log P: 2.1381104
• 摩尔折射率: 104.713 cm^3
• 极化性: 35.945004 Å^3
• 极化表面积: 107.08 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: 1.81
• LOG S: -3.3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6