N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 364104
• Molecular Formular: C16H20FN3O3S
• Molecular Mass: 353.4117032
• Monoisotopic Mass: 353.12094074
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H20FN3O3S/c1-11(2)14-10-15(20(3)19-14)16(21)18-8-9-24(22,23)13-6-4-12(17)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)
• InChIKey: QTVDFKCCOQWMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7071595
• LogD (pH = 7.4): 1.7072352
• Log P: 1.7072362
• Molar Refractivity: 100.4193 cm^3
• Polarizability: 34.35581 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.416453

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.7
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 6