N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 481805
• Molecular Formular: C24H25N5O5S
• Molecular Mass: 495.5508
• Monoisotopic Mass: 495.15763993
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cn(nc1)c1c(OC)cccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC
• InChI: InChI=1S/C24H25N5O5S/c1-4-35(31,32)28-19-10-6-5-9-18(19)24-27-20(16(2)34-24)14-25-23(30)17-13-26-29(15-17)21-11-7-8-12-22(21)33-3/h5-13,15,28H,4,14H2,1-3H3,(H,25,30)
• InChIKey: GHBXNTRPEVHZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• Synonyms: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7728944
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8279585
• LogD (pH = 7.4): 1.6970762
• Log P: 1.8300138
• Molar Refractivity: 141.4647 cm^3
• Polarizability: 51.23369 Å^3
• Polar Surface Area: 128.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.86
• LOG S: -6.12
• Polar Surface Area: 128.35 Å^2
• Rotatable Bonds: 6