5-ethyl-3-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,2,4-oxadiazole

• ChemBase ID: 513177
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c1(c2nnn(c2)CCc2nc(on2)CC)nc(n2c1cccc2)C
• Canonical SMILES: CCc1onc(n1)CCn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C16H17N7O/c1-3-15-18-14(20-24-15)7-9-22-10-12(19-21-22)16-13-6-4-5-8-23(13)11(2)17-16/h4-6,8,10H,3,7,9H2,1-2H3
• InChIKey: QZEGLXLPTDTYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-ethyl-3-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazol-1-yl)ethyl]-1,2,4-oxadiazole
• Synonyms: 1-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}-3-methylimidazo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0110575
• LogD (pH = 7.4): 2.0893455
• Log P: 2.1844933
• Molar Refractivity: 100.9364 cm^3
• Polarizability: 34.450024 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.9
• LOG S: -2.33
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 5