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

• ChemBase ID: 456178
• Molecular Formular: C20H19F2N3O
• Molecular Mass: 355.3811664
• Monoisotopic Mass: 355.14961868
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)F)OC)c1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H19F2N3O/c1-26-19-9-13(5-6-17(19)22)11-25-8-7-18-16(12-25)20(24-23-18)14-3-2-4-15(21)10-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: DFYPLKFRCTUNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8643368
• LogD (pH = 7.4): 3.493064
• Log P: 3.8352962
• Molar Refractivity: 97.8584 cm^3
• Polarizability: 37.57587 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: 4.19
• LOG S: -4.58
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3