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

• ChemBase ID: 433287
• Molecular Formular: C14H18N4O4S
• Molecular Mass: 338.38212
• Monoisotopic Mass: 338.10487608
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H18N4O4S/c1-22-13-6-4-3-5-10(13)11-9-12(18-17-11)14(19)15-7-8-16-23(2,20)21/h3-6,9,16H,7-8H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: GUPXRVJTBUWORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.181535
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.33604446
• LogD (pH = 7.4): -0.34289217
• Log P: -0.33594668
• Molar Refractivity: 85.82 cm^3
• Polarizability: 34.320854 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.86
• LOG S: -2.24
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6