5-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 391706
• 分子式: C14H25N3O3S
• 平均质量: 315.4316
• 单一同位素质量: 315.16166268
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C14H25N3O3S/c1-5-7-17-12(4)13(9-16-17)14(18)15-6-8-21(19,20)10-11(2)3/h9,11H,5-8,10H2,1-4H3,(H,15,18)
• InChIKey: JIBXYIQUPDOIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.753763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63045436
• LogD (pH = 7.4): 0.6304981
• Log P: 0.6304988
• 摩尔折射率: 95.0874 cm^3
• 极化性: 32.455402 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.6
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 8