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

• ChemBase ID: 725402
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1nc(oc1C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1)C
• InChI: InChI=1S/C23H27N5O3/c1-4-28-20(12-14(2)27-28)22(30)24-13-19-15(3)31-23(26-19)17-10-5-6-11-18(17)25-21(29)16-8-7-9-16/h5-6,10-12,16H,4,7-9,13H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: HSYOBYQRWGNTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3177257
• LogD (pH = 7.4): 2.3178406
• Log P: 2.3178446
• Molar Refractivity: 140.0684 cm^3
• Polarizability: 44.488533 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.37
• LOG S: -6.84
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 6