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

• ChemBase ID: 622682
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(O)cccc2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H19N3O2/c27-21-11-4-3-9-18(21)23(28)26-13-12-20-19(14-26)22(25-24-20)17-10-5-7-15-6-1-2-8-16(15)17/h1-11,27H,12-14H2,(H,24,25)
• InChIKey: HOPNIMAMCNZEOW-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]phenol
• IUPAC Traditional name: 2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol
• Synonyms: 2-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.172059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3990817
• LogD (pH = 7.4): 4.332774
• Log P: 4.4000707
• Molar Refractivity: 109.7226 cm^3
• Polarizability: 43.476284 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -4.35
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2