N-methyl-4-sulfamoyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 499087
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1ccc(S(=O)(=O)N)cc1)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-10-15(12(3)20(5)18-10)11(2)19(4)16(21)13-6-8-14(9-7-13)24(17,22)23/h6-9,11H,1-5H3,(H2,17,22,23)
• InChIKey: GNTDMQUFMUHNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-sulfamoyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-sulfamoyl-N-[1-(trimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.942541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77510315
• LogD (pH = 7.4): 0.77598214
• Log P: 0.7771087
• 摩尔折射率: 104.7637 cm^3
• 极化性: 35.687504 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.06
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4