3-(4-methylphenyl)-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 829427
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3O3S/c1-12(2)11-24(22,23)9-8-18-17(21)16-10-15(19-20-16)14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: SUUJDMKZDOTGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8943592
• LogD (pH = 7.4): 1.8905772
• Log P: 1.8944293
• Molar Refractivity: 95.132 cm^3
• Polarizability: 37.908947 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.89
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7