3-(5-{1-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 513550
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: n1c(onc1c1cnccc1)C(n1c(ncc1)c1ccncc1)C
• Canonical SMILES: CC(n1ccnc1c1ccncc1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O/c1-12(17-21-15(22-24-17)14-3-2-6-19-11-14)23-10-9-20-16(23)13-4-7-18-8-5-13/h2-12H,1H3
• InChIKey: AVBNPSHRTJFBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6732746
• LogD (pH = 7.4): 2.2132113
• Log P: 2.2291677
• Molar Refractivity: 109.158 cm^3
• Polarizability: 34.198032 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.72
• LOG S: -2.99
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4