3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylsulfamoyl)ethyl]propanamide

• ChemBase编号: 516054
• 分子式: C12H22N4O3S
• 平均质量: 302.39308
• 单一同位素质量: 302.14126158
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H22N4O3S/c1-9-11(10(2)15-14-9)5-6-12(17)13-7-8-20(18,19)16(3)4/h5-8H2,1-4H3,(H,13,17)(H,14,15)
• InChIKey: NRBNVAWVYFWSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylsulfamoyl)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylsulfamoyl)ethyl]propanamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.921492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0032481
• LogD (pH = 7.4): -0.9998647
• Log P: -0.9998214
• 摩尔折射率: 78.1292 cm^3
• 极化性: 30.152157 Å^3
• 极化表面积: 95.16 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: 0.01
• LOG S: -2.72
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6