3-(3-fluorophenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 604791
• Molecular Formular: C21H20FN3O3
• Molecular Mass: 381.4002032
• Monoisotopic Mass: 381.14886974
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(n[nH]3)c2cccc(c2)F)cc2c1OCO2
• InChI: InChI=1S/C21H20FN3O3/c1-26-18-7-13(8-19-21(18)28-12-27-19)10-25-6-5-17-16(11-25)20(24-23-17)14-3-2-4-15(22)9-14/h2-4,7-9H,5-6,10-12H2,1H3,(H,23,24)
• InChIKey: PLHDFRGEMHPURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3-fluorophenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3-fluorophenyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4085457
• LogD (pH = 7.4): 3.0084317
• Log P: 3.3158276
• Molar Refractivity: 103.4089 cm^3
• Polarizability: 40.3919 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -3.73
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3