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

• ChemBase ID: 614140
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-13-20-19(24-25-13)16-9-5-8-15(12-16)18-21-17(22-23-18)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22,23)
• InChIKey: NXGMGRNOPYGFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.651401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.815612
• LogD (pH = 7.4): 4.7929916
• Log P: 4.8159947
• Molar Refractivity: 118.4363 cm^3
• Polarizability: 36.794243 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -5.23
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5