N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-methanesulfonylacetamide

• ChemBase编号: 709486
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)CS(=O)(=O)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)CS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-4-13-11(2)15(16-14(19)10-22(3,20)21)18(17-13)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H,16,19)
• InChIKey: SUCNHLIBVSWPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-methanesulfonylacetamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-methanesulfonylacetamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.101246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.588023
• LogD (pH = 7.4): 1.5797719
• Log P: 1.588318
• 摩尔折射率: 86.5205 cm^3
• 极化性: 33.681343 Å^3
• 极化表面积: 81.06 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: 0.75
• LOG S: -3.24
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5