N-(2-methanesulfonylethyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 726872
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H17N3O3S/c1-10-3-5-11(6-4-10)12-9-13(17-16-12)14(18)15-7-8-21(2,19)20/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: FXQDCDXXMCPCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methylphenyl)-N-[2-(methylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4978669
• LogD (pH = 7.4): 0.4940848
• Log P: 0.4979369
• Molar Refractivity: 81.4708 cm^3
• Polarizability: 32.391068 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: -0.07
• LOG S: -2.69
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 5