5-[2-(3-fluoro-4-methylphenyl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 516562
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(c(cc1)C)F)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H18FN3O3/c1-10-3-4-11(7-13(10)18)8-15(22)21-6-5-14-12(9-21)16(17(23)24)19-20(14)2/h3-4,7H,5-6,8-9H2,1-2H3,(H,23,24)
• InChIKey: NSRLFUYKJMSGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-fluoro-4-methylphenyl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(3-fluoro-4-methylphenyl)acetyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(3-fluoro-4-methylphenyl)acetyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1326284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5063913
• LogD (pH = 7.4): -1.6221719
• Log P: 1.8344815
• Molar Refractivity: 97.9365 cm^3
• Polarizability: 32.036884 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.71
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3