ethyl 1-ethyl-5-[3-(4-fluorophenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 322773
• Molecular Formular: C24H24FN3O3
• Molecular Mass: 421.4640632
• Monoisotopic Mass: 421.18016986
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c2ccc(cc2)F)ccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)c1ccc(cc1)F)CC
• InChI: InChI=1S/C24H24FN3O3/c1-3-28-21-12-13-27(15-20(21)22(26-28)24(30)31-4-2)23(29)18-7-5-6-17(14-18)16-8-10-19(25)11-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3
• InChIKey: ZGDZTEGCYBZJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-5-[3-(4-fluorophenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-5-[3-(4-fluorophenyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-ethyl-5-[(4'-fluoro-3-biphenylyl)carbonyl]-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): 3.8476298
• LogD (pH = 7.4): 3.84763
• Log P: 3.84763
• Molar Refractivity: 128.2464 cm^3
• Polarizability: 44.826653 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.43
• LOG S: -6.63
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3