N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 619005
• Molecular Formular: C15H18FN3O3S
• Molecular Mass: 339.3851232
• Monoisotopic Mass: 339.10529067
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O3S/c1-2-14(19-10-3-8-18-19)15(20)17-9-11-23(21,22)13-6-4-12(16)5-7-13/h3-8,10,14H,2,9,11H2,1H3,(H,17,20)
• InChIKey: KJPDTDCUTJAGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8119545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3239254
• LogD (pH = 7.4): 1.3240284
• Log P: 1.3240298
• Molar Refractivity: 94.5952 cm^3
• Polarizability: 32.879814 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.58
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7