5-(dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 701051
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(c2c(nc(o2)C)C)nc(nn1CC)CCc1ccccc1
• Canonical SMILES: CCn1nc(nc1c1oc(nc1C)C)CCc1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-4-21-17(16-12(2)18-13(3)22-16)19-15(20-21)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3
• InChIKey: CMGASSPTRXSCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 5-(2,4-dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0971327
• LogD (pH = 7.4): 3.097139
• Log P: 3.097139
• Molar Refractivity: 107.5521 cm^3
• Polarizability: 32.769627 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.58
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5