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

• ChemBase ID: 830643
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-3-15-10-16(26-23-15)11-24-13-21-17(14-8-6-5-7-9-14)18(24)19-20-12-22-25(19)4-2/h5-9,12-13,16H,3-4,10-11H2,1-2H3
• InChIKey: AQGSMXSYEHJZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1244676
• LogD (pH = 7.4): 3.1746204
• Log P: 3.1752872
• Molar Refractivity: 121.4461 cm^3
• Polarizability: 39.5573 Å^3
• Polar Surface Area: 70.12 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: 4.34
• LOG S: -5.46
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 6