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

• ChemBase ID: 446614
• Molecular Formular: C22H20N4
• Molecular Mass: 340.421
• Monoisotopic Mass: 340.16879666
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4/c1-2-8-18-17(6-1)7-3-9-19(18)22-20-15-26(12-10-21(20)24-25-22)14-16-5-4-11-23-13-16/h1-9,11,13H,10,12,14-15H2,(H,24,25)
• InChIKey: BYQVOVKQJBPXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.311854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3795422
• LogD (pH = 7.4): 3.0617518
• Log P: 3.479368
• Molar Refractivity: 105.2557 cm^3
• Polarizability: 42.5366 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: 3.67
• LOG S: -4.14
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3