ethyl 1-benzyl-5-[(3,4-difluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 349308
• Molecular Formular: C23H23F2N3O2
• Molecular Mass: 411.4444264
• Monoisotopic Mass: 411.17583343
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)F)F)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C23H23F2N3O2/c1-2-30-23(29)22-18-15-27(13-17-8-9-19(24)20(25)12-17)11-10-21(18)28(26-22)14-16-6-4-3-5-7-16/h3-9,12H,2,10-11,13-15H2,1H3
• InChIKey: CWYUBFREHGCLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-[(3,4-difluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-[(3,4-difluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-(3,4-difluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.087923
• LogD (pH = 7.4): 4.3495736
• Log P: 4.354176
• Molar Refractivity: 122.8615 cm^3
• Polarizability: 41.78055 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.79
• LOG S: -5.71
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5