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

• ChemBase ID: 564104
• Molecular Formular: C24H25N5O5S
• Molecular Mass: 495.5508
• Monoisotopic Mass: 495.15763993
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2cn(nc2)CC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C24H25N5O5S/c1-4-29-15-18(13-26-29)23(30)25-14-22-16(2)34-24(27-22)17-6-5-7-19(12-17)28-35(31,32)21-10-8-20(33-3)9-11-21/h5-13,15,28H,4,14H2,1-3H3,(H,25,30)
• InChIKey: DTFNKRMYZDLATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9997587
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1331594
• LogD (pH = 7.4): 2.049293
• Log P: 2.1343923
• Molar Refractivity: 152.0316 cm^3
• Polarizability: 50.45535 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: 2.79
• LOG S: -5.76
• Polar Surface Area: 128.35 Å^2
• Rotatable Bonds: 6