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

• ChemBase ID: 689203
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H17N3O4S/c1-21-11-5-3-4-10(8-11)12-9-13(17-16-12)14(18)15-6-7-22(2,19)20/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: ONVNBQFPUDDPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17323154
• LogD (pH = 7.4): -0.17777245
• Log P: -0.17315575
• Molar Refractivity: 82.8928 cm^3
• Polarizability: 33.166172 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.21
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 6