3-(3-methylphenyl)-5-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazole

• ChemBase ID: 500915
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c(noc1CCc1nc(n[nH]1)CCc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-6-5-9-17(14-15)21-23-20(27-26-21)13-12-19-22-18(24-25-19)11-10-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,22,24,25)
• InChIKey: BGWWKBRQESNMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-5-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3-methylphenyl)-5-{2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]ethyl}-1,2,4-oxadiazole
• Synonyms: 3-(3-methylphenyl)-5-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.427066
• LogD (pH = 7.4): 5.4275
• Log P: 5.4277425
• Molar Refractivity: 117.1242 cm^3
• Polarizability: 39.64305 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -5.71
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7