3-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinoline

• ChemBase ID: 562480
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc3c(nc2)cccc3)C1)COc1ccccc1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C23H20N4O2/c28-23(17-12-16-6-4-5-9-20(16)24-13-17)27-11-10-21-19(14-27)22(26-25-21)15-29-18-7-2-1-3-8-18/h1-9,12-13H,10-11,14-15H2,(H,25,26)
• InChIKey: NUCHUIXQNJZDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8356524
• LogD (pH = 7.4): 2.8369884
• Log P: 2.8370118
• Molar Refractivity: 111.0022 cm^3
• Polarizability: 43.087273 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.5
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4