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

• ChemBase ID: 567301
• Molecular Formular: C16H20FN3O3S
• Molecular Mass: 353.4117032
• Monoisotopic Mass: 353.12094074
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1c[nH]nc1c1ccccc1F)C
• InChI: InChI=1S/C16H20FN3O3S/c1-11(2)10-24(22,23)8-7-18-16(21)13-9-19-20-15(13)12-5-3-4-6-14(12)17/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: GLKRHFXGYWNGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.629021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6033788
• LogD (pH = 7.4): 1.5789958
• Log P: 1.6037087
• Molar Refractivity: 90.4297 cm^3
• Polarizability: 35.84668 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: 2.03
• LOG S: -3.51
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7