5-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 566172
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(cc(cc1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H20FN3O/c1-25-16-8-7-15(18(21)11-16)12-24-10-9-19-17(13-24)20(23-22-19)14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: OSXBMNDLNXRZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2-fluoro-4-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): 1.7474247
• LogD (pH = 7.4): 3.3647976
• Log P: 3.6925943
• Molar Refractivity: 97.642 cm^3
• Polarizability: 37.927593 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: 4.2
• LOG S: -4.04
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3