methyl 3-(2,4-dichloro-5-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase ID: 426788
• Molecular Formular: C14H12Cl2FN3O2
• Molecular Mass: 344.1683832
• Monoisotopic Mass: 343.02906022
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)OC)c1c(cc(c(c1)F)Cl)Cl
• Canonical SMILES: COC(=O)N1CCc2c(C1)c(n[nH]2)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C14H12Cl2FN3O2/c1-22-14(21)20-3-2-12-8(6-20)13(19-18-12)7-4-11(17)10(16)5-9(7)15/h4-5H,2-3,6H2,1H3,(H,18,19)
• InChIKey: XKNQDMXZZZQKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1800222
• LogD (pH = 7.4): 3.1800663
• Log P: 3.1800673
• Molar Refractivity: 82.0706 cm^3
• Polarizability: 32.018265 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -4.99
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2