2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]propanamide

• ChemBase编号: 719660
• 分子式: C12H22N4O3S
• 平均质量: 302.39308
• 单一同位素质量: 302.14126158
• SMILES: n1(nc(cc1C)C)C(C(=O)NCCS(=O)(=O)N(C)C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H22N4O3S/c1-9-8-10(2)16(14-9)11(3)12(17)13-6-7-20(18,19)15(4)5/h8,11H,6-7H2,1-5H3,(H,13,17)
• InChIKey: VLBJZIBTXZSAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]propanamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.866996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91407
• LogD (pH = 7.4): -0.9117445
• Log P: -0.91171473
• 摩尔折射率: 88.0151 cm^3
• 极化性: 30.152807 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.23
• LOG S: -2.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5