4-(1H-1,3-benzodiazol-2-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase ID: 777016
• Molecular Formular: C14H11N5O3
• Molecular Mass: 297.26884
• Monoisotopic Mass: 297.08618924
• SMILES: c12c(NC(=O)CC2c2nc3c([nH]2)cccc3)[nH]nc1C(=O)O
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C14H11N5O3/c20-9-5-6(10-11(14(21)22)18-19-13(10)17-9)12-15-7-3-1-2-4-8(7)16-12/h1-4,6H,5H2,(H,15,16)(H,21,22)(H2,17,18,19,20)
• InChIKey: JKBZPEQUHAZRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-2-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.119105
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2050487
• LogD (pH = 7.4): -2.5331373
• Log P: -0.7524039
• Molar Refractivity: 77.0162 cm^3
• Polarizability: 29.419907 Å^3
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.94
• LOG S: -2.17
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 2