3-ethyl-5-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole

• ChemBase ID: 577832
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-15-10-16(25-23-15)11-24-12-20-18(14-7-5-4-6-8-14)19(24)17-9-13(2)21-22-17/h4-9,12,16H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: FTPFFZQLJVYYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-ethyl-5-{[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole
• Synonyms: 3-ethyl-5-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydroisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9144583
• LogD (pH = 7.4): 3.053071
• Log P: 3.0551493
• Molar Refractivity: 96.811 cm^3
• Polarizability: 39.297855 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.98
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5