N-[2-(ethanesulfonyl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 454094
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C15H19N3O3S/c1-3-22(20,21)9-8-16-15(19)14-10-13(17-18-14)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: QHJHLCNJNKJWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0068641
• LogD (pH = 7.4): 1.0030819
• Log P: 1.006934
• Molar Refractivity: 86.1364 cm^3
• Polarizability: 34.22963 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: 0.46
• LOG S: -1.94
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6