3-(4-ethylphenyl)-N-(2-methanesulfonylethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 490908
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C15H19N3O3S/c1-3-11-4-6-12(7-5-11)13-10-14(18-17-13)15(19)16-8-9-22(2,20)21/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: CGYZZEUHAJOVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-N-(2-methanesulfonylethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-ethylphenyl)-N-(2-methanesulfonylethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-ethylphenyl)-N-[2-(methylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.436585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9424354
• LogD (pH = 7.4): 0.93862903
• Log P: 0.94250554
• Molar Refractivity: 86.0718 cm^3
• Polarizability: 34.22893 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -1.94