3-(2-fluorophenyl)-5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 418459
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)OC)COC)c1c(F)cccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-27-14-16-11-15(7-8-21(16)28-2)12-26-10-9-20-18(13-26)22(25-24-20)17-5-3-4-6-19(17)23/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: FADMLCVIEGAJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-[4-methoxy-3-(methoxymethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6125314
• LogD (pH = 7.4): 3.234598
• Log P: 3.568371
• Molar Refractivity: 109.2091 cm^3
• Polarizability: 42.298607 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -4.61
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4