5-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole

• ChemBase ID: 756918
• Molecular Formular: C14H9N5O
• Molecular Mass: 263.25416
• Monoisotopic Mass: 263.08070993
• SMILES: n1c(noc1c1cc2nc[nH]c2cc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H9N5O/c1-2-10(7-15-5-1)13-18-14(20-19-13)9-3-4-11-12(6-9)17-8-16-11/h1-8H,(H,16,17)
• InChIKey: BQVJLWIOHBVTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole
• Synonyms: 5-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.405252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.012904
• LogD (pH = 7.4): 2.2586055
• Log P: 2.2631729
• Molar Refractivity: 93.9404 cm^3
• Polarizability: 29.435328 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -2.58
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2