N-[2-(dimethylsulfamoyl)ethyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 409186
• 分子式: C14H26N4O3S
• 平均质量: 330.44624
• 单一同位素质量: 330.17256171
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCS(=O)(=O)N(C)C)CC(C)C
• InChI: InChI=1S/C14H26N4O3S/c1-6-18-13(10-12(16-18)9-11(2)3)14(19)15-7-8-22(20,21)17(4)5/h10-11H,6-9H2,1-5H3,(H,15,19)
• InChIKey: HMTODQUQOZALAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.407269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20840982
• LogD (pH = 7.4): 0.20849091
• Log P: 0.20849198
• 摩尔折射率: 97.9457 cm^3
• 极化性: 33.609585 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.4
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7