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

• ChemBase ID: 398299
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cn(nc1)c1c(OC)cccc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C27H27N5O4/c1-17-22(15-28-25(33)19-14-29-32(16-19)23-12-5-6-13-24(23)35-2)31-27(36-17)20-10-3-4-11-21(20)30-26(34)18-8-7-9-18/h3-6,10-14,16,18H,7-9,15H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: KPAKNFSEXUYPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4099443
• LogD (pH = 7.4): 3.4099493
• Log P: 3.4099526
• Molar Refractivity: 146.7723 cm^3
• Polarizability: 51.90014 Å^3
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.46
• LOG S: -7.17
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 7