3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,3,4-oxadiazol-2-yl)pyridine

• ChemBase ID: 767115
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: c1(nnc(o1)CN1Cc2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nnc(o1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N6O/c1-2-10(6-15-4-1)14-19-18-13(21-14)8-20-5-3-11-12(7-20)17-9-16-11/h1-2,4,6,9H,3,5,7-8H2,(H,16,17)
• InChIKey: WPACFFKAXDMJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,3,4-oxadiazol-2-yl)pyridine
• IUPAC Traditional name: 3-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,3,4-oxadiazol-2-yl)pyridine
• Synonyms: 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6728188
• LogD (pH = 7.4): -0.86959547
• Log P: -0.8049903
• Molar Refractivity: 88.1407 cm^3
• Polarizability: 29.32507 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.75
• LOG S: -0.91
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3