1-benzyl-N-[2-(ethanesulfonyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 318827
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-2-22(20,21)9-8-16-15(19)14-10-17-18(12-14)11-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,16,19)
• InChIKey: VUWFLXQVTIBTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(ethanesulfonyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[2-(ethanesulfonyl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[2-(ethylsulfonyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38857332
• LogD (pH = 7.4): 0.38858452
• Log P: 0.38858506
• Molar Refractivity: 96.2821 cm^3
• Polarizability: 32.902676 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: 0.5
• LOG S: -1.97
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 7