2-{[2-(dimethylsulfamoyl)ethyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 452996
• 分子式: C13H25N5O3S
• 平均质量: 331.4343
• 单一同位素质量: 331.16781069
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCCS(=O)(=O)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCCS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C13H25N5O3S/c1-6-18-11(3)13(10(2)16-18)15-12(19)9-14-7-8-22(20,21)17(4)5/h14H,6-9H2,1-5H3,(H,15,19)
• InChIKey: JLRDUFLNLYDWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.431838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8221643
• LogD (pH = 7.4): -1.4313494
• Log P: -1.2722269
• 摩尔折射率: 98.4636 cm^3
• 极化性: 33.425266 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.0
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7