N-[2-(ethanesulfonyl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 546417
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C14H17N3O3S/c1-2-21(19,20)9-8-15-14(18)12-10-16-17-13(12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: ZMFYPZFXJWIWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.945127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57346904
• LogD (pH = 7.4): 0.57228434
• Log P: 0.57351154
• Molar Refractivity: 81.2177 cm^3
• Polarizability: 32.468296 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.0
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6