2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile

• ChemBase ID: 455900
• Molecular Formular: C24H18N4O
• Molecular Mass: 378.42592
• Monoisotopic Mass: 378.14806122
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(C#N)cccc2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H18N4O/c25-14-17-7-2-4-10-19(17)24(29)28-13-12-22-21(15-28)23(27-26-22)20-11-5-8-16-6-1-3-9-18(16)20/h1-11H,12-13,15H2,(H,26,27)
• InChIKey: TUNXXCUDTLOZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
• Synonyms: 2-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9096599
• LogD (pH = 7.4): 3.9097311
• Log P: 3.909732
• Molar Refractivity: 113.4633 cm^3
• Polarizability: 44.718685 Å^3
• Polar Surface Area: 72.78 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: 2.77
• LOG S: -4.59
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 2