5-(3-ethoxypropanoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 600608
• Molecular Formular: C19H22FN3O4
• Molecular Mass: 375.3940832
• Monoisotopic Mass: 375.15943442
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCOCC)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O4/c1-2-27-10-8-17(24)22-9-7-16-15(12-22)18(19(25)26)21-23(16)11-13-3-5-14(20)6-4-13/h3-6H,2,7-12H2,1H3,(H,25,26)
• InChIKey: NUDGLJABPRKLKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-ethoxypropanoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-ethoxypropanoyl)-1-[(4-fluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(3-ethoxypropanoyl)-1-(4-fluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1316798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7107747
• LogD (pH = 7.4): -1.8258924
• Log P: 1.6308926
• Molar Refractivity: 108.6874 cm^3
• Polarizability: 36.50113 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -3.0
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7