5-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 840321
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)F)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H20FN3O/c1-25-19-11-14(7-8-17(19)21)12-24-10-9-18-16(13-24)20(23-22-18)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: KQJKINPACCYPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(4-fluoro-3-methoxybenzyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7068279
• LogD (pH = 7.4): 3.3419037
• Log P: 3.6925943
• Molar Refractivity: 97.642 cm^3
• Polarizability: 37.928135 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -4.22
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3