2-methyl-5-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole

• ChemBase ID: 583527
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: c1(nnc(o1)C)c1c(c2c3c(n(cc3)C)ncc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H14N4O/c1-11-19-20-17(22-11)15-6-4-3-5-12(15)13-7-9-18-16-14(13)8-10-21(16)2/h3-10H,1-2H3
• InChIKey: WVDYUWBPGSOEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-methyl-5-(2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-oxadiazole
• Synonyms: 1-methyl-4-[2-(5-methyl-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): 2.2097678
• LogD (pH = 7.4): 2.2218173
• Log P: 2.2219737
• Molar Refractivity: 95.441 cm^3
• Polarizability: 33.88267 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: 2.13
• LOG S: -3.14
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2