5-{pyrazolo[1,5-a]pyridin-7-yl}furan-2-carboxylic acid

• ChemBase ID: 732279
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: n12c(c3oc(cc3)C(=O)O)cccc1ccn2
• Canonical SMILES: OC(=O)c1ccc(o1)c1cccc2n1ncc2
• InChI: InChI=1S/C12H8N2O3/c15-12(16)11-5-4-10(17-11)9-3-1-2-8-6-7-13-14(8)9/h1-7H,(H,15,16)
• InChIKey: BJGJYDMZHJXFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{pyrazolo[1,5-a]pyridin-7-yl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{pyrazolo[1,5-a]pyridin-7-yl}furan-2-carboxylic acid
• Synonyms: 5-pyrazolo[1,5-a]pyridin-7-yl-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1380148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64334303
• LogD (pH = 7.4): -1.7501594
• Log P: 1.491441
• Molar Refractivity: 70.5162 cm^3
• Polarizability: 24.09948 Å^3
• Polar Surface Area: 67.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.74
• Polar Surface Area: 67.74 Å^2
• Rotatable Bonds: 2