3,4-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 428433
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2n(ncc2)C)CC)cc(c1C)C)N
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H22N4O3S/c1-5-13(14-6-7-18-20(14)4)19-16(21)12-8-10(2)11(3)15(9-12)24(17,22)23/h6-9,13H,5H2,1-4H3,(H,19,21)(H2,17,22,23)
• InChIKey: RBIDASSFGHKGAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.177911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6917568
• LogD (pH = 7.4): 1.6912252
• Log P: 1.6918675
• 摩尔折射率: 104.6097 cm^3
• 极化性: 35.694244 Å^3
• 极化表面积: 107.08 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: 2
• Log P: 1.43
• LOG S: -2.97
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5