2-(4-chloro-2-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetic acid

• ChemBase ID: 462557
• Molecular Formular: C14H12ClN3O4
• Molecular Mass: 321.71578
• Monoisotopic Mass: 321.05163356
• SMILES: c12c(NC(=O)CC1c1c(OCC(=O)O)ccc(c1)Cl)n[nH]c2
• Canonical SMILES: OC(=O)COc1ccc(cc1C1CC(=O)Nc2c1c[nH]n2)Cl
• InChI: InChI=1S/C14H12ClN3O4/c15-7-1-2-11(22-6-13(20)21)9(3-7)8-4-12(19)17-14-10(8)5-16-18-14/h1-3,5,8H,4,6H2,(H,20,21)(H2,16,17,18,19)
• InChIKey: FJDBUQLMHCRRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxyacetic acid
• Synonyms: [4-chloro-2-(6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2120464
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5094972
• LogD (pH = 7.4): -1.6836439
• Log P: 1.7604401
• Molar Refractivity: 80.183 cm^3
• Polarizability: 29.615883 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.4
• LOG S: -2.74
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4