ethyl 3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase ID: 383031
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)OCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-2-24-19(23)22-11-10-17-16(12-22)18(21-20-17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,2,10-12H2,1H3,(H,20,21)
• InChIKey: WRMLIFBTHLVTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC Traditional name: ethyl 3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• Synonyms: ethyl 3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1754882
• LogD (pH = 7.4): 3.1755595
• Log P: 3.1755607
• Molar Refractivity: 93.4434 cm^3
• Polarizability: 37.85143 Å^3
• Polar Surface Area: 58.22 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: 3.48
• LOG S: -4.52
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3