2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole

• ChemBase ID: 521598
• Molecular Formular: C16H12N4O
• Molecular Mass: 276.29268
• Monoisotopic Mass: 276.10111102
• SMILES: c12c(ccn1C)c(c1ccc(c3nnco3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(cc1)c1nnco1
• InChI: InChI=1S/C16H12N4O/c1-20-9-7-14-13(6-8-17-15(14)20)11-2-4-12(5-3-11)16-19-18-10-21-16/h2-10H,1H3
• InChIKey: KORTWKAVSRAEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole
• Synonyms: 1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0771887
• LogD (pH = 7.4): 2.0986273
• Log P: 2.098909
• Molar Refractivity: 91.0003 cm^3
• Polarizability: 32.11311 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.83
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2