N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methanesulfonylacetamide

• ChemBase ID: 771373
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: c1(Sc2c(NC(=O)CS(=O)(=O)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17N3O3S2/c1-9-14(10(2)17-16-9)21-12-7-5-4-6-11(12)15-13(18)8-22(3,19)20/h4-7H,8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: SAJIRQYPHYIXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methanesulfonylacetamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methanesulfonylacetamide
• Synonyms: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.152388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89038384
• LogD (pH = 7.4): 0.8841272
• Log P: 0.89174604
• Molar Refractivity: 90.7586 cm^3
• Polarizability: 34.23757 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -3.47
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 5