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

• ChemBase ID: 709486
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-methanesulfonylacetamide
• IUPAC Traditional name: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-methanesulfonylacetamide
• Synonyms: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.588023
• LogD (pH = 7.4): 1.5797719
• Log P: 1.588318
• Molar Refractivity: 86.5205 cm^3
• Polarizability: 33.681343 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -3.24
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5