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

• ChemBase ID: 313828
• Molecular Formular: C16H20FN3O3S
• Molecular Mass: 353.4117032
• Monoisotopic Mass: 353.12094074
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3S/c1-3-9-20-12(2)15(11-19-20)16(21)18-8-10-24(22,23)14-6-4-13(17)5-7-14/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)
• InChIKey: MHYOZAMSLDGNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.49119
• LogD (pH = 7.4): 1.4912337
• Log P: 1.4912344
• Molar Refractivity: 101.1712 cm^3
• Polarizability: 34.35648 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: 1.89
• LOG S: -3.39
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7