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

• ChemBase ID: 656077
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-19(2,3)18(26)22-9-8-15-14(11-22)16(17(24)25)21-23(15)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3,(H,24,25)
• InChIKey: NJIYUXDVUSYZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1317573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.669062
• LogD (pH = 7.4): -0.44605523
• Log P: 3.0107298
• Molar Refractivity: 106.4884 cm^3
• Polarizability: 35.764275 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.47
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4