3-ethyl-4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 750324
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-15-13(3)16(21-20-15)17(22)18-10-5-11-19-25(23,24)14-8-6-12(2)7-9-14/h6-9,19H,4-5,10-11H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: YGLXKHZENFHKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-4-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.387583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8217607
• LogD (pH = 7.4): 1.8214848
• Log P: 1.8218836
• Molar Refractivity: 98.9078 cm^3
• Polarizability: 37.53882 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -3.24
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7