8-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline

• ChemBase ID: 374531
• Molecular Formular: C22H20N4
• Molecular Mass: 340.421
• Monoisotopic Mass: 340.16879666
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2ncccc2ccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H20N4/c1-2-6-17(7-3-1)22-19-15-26(13-11-20(19)24-25-22)14-18-9-4-8-16-10-5-12-23-21(16)18/h1-10,12H,11,13-15H2,(H,24,25)
• InChIKey: UYMLUSSFKYSHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline
• IUPAC Traditional name: 8-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline
• Synonyms: 8-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.83899
• LogD (pH = 7.4): 3.4913557
• Log P: 3.8652182
• Molar Refractivity: 104.8837 cm^3
• Polarizability: 42.544205 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -4.55
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3