1-ethyl-5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 324303
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1noc(c1)CC(C)C
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)Cc1noc(c1)CC(C)C
• InChI: InChI=1S/C21H24N6O/c1-4-27-21(22-13-24-27)20-19(16-8-6-5-7-9-16)23-14-26(20)12-17-11-18(28-25-17)10-15(2)3/h5-9,11,13-15H,4,10,12H2,1-3H3
• InChIKey: VXIRKOVNPNMDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-(3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-phenylimidazol-4-yl)-1,2,4-triazole
• Synonyms: 1-ethyl-5-{1-[(5-isobutylisoxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7437317
• LogD (pH = 7.4): 3.7781487
• Log P: 3.7786093
• Molar Refractivity: 130.8346 cm^3
• Polarizability: 42.521347 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.42
• LOG S: -5.72
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 7