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

• ChemBase ID: 428624
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1cc(no1)C(C)C
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H22N6O/c1-4-26-20(21-12-23-26)19-18(15-8-6-5-7-9-15)22-13-25(19)11-16-10-17(14(2)3)24-27-16/h5-10,12-14H,4,11H2,1-3H3
• InChIKey: SYGGDFNCFMYBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(4-phenyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-{3-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-phenylimidazol-4-yl}-1,2,4-triazole
• Synonyms: 1-ethyl-5-{1-[(3-isopropylisoxazol-5-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): 3.5037453
• LogD (pH = 7.4): 3.5379024
• Log P: 3.5383592
• Molar Refractivity: 126.2039 cm^3
• Polarizability: 40.677082 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.89
• LOG S: -5.17
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 6