8-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}quinoline

• ChemBase ID: 681682
• Molecular Formular: C21H14N4
• Molecular Mass: 322.36266
• Monoisotopic Mass: 322.12184647
• SMILES: c1(nc2c(cc1c1ccccc1)cn[nH]2)c1c2ncccc2ccc1
• Canonical SMILES: c1ccc(cc1)c1cc2cn[nH]c2nc1c1cccc2c1nccc2
• InChI: InChI=1S/C21H14N4/c1-2-6-14(7-3-1)18-12-16-13-23-25-21(16)24-20(18)17-10-4-8-15-9-5-11-22-19(15)17/h1-13H,(H,23,24,25)
• InChIKey: MLJJWDCQJVMOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}quinoline
• IUPAC Traditional name: 8-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}quinoline
• Synonyms: 8-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.855423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.278774
• LogD (pH = 7.4): 4.28383
• Log P: 4.284053
• Molar Refractivity: 97.6905 cm^3
• Polarizability: 41.93171 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -5.04
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2