4-[6-oxo-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 338065
• Molecular Formular: C15H12N6O3
• Molecular Mass: 324.29418
• Monoisotopic Mass: 324.09708827
• SMILES: c12c(NC(=O)CC1c1c(n[nH]c1)C(=O)O)[nH]nc2c1cnccc1
• Canonical SMILES: O=C1CC(c2c[nH]nc2C(=O)O)c2c(N1)[nH]nc2c1cccnc1
• InChI: InChI=1S/C15H12N6O3/c22-10-4-8(9-6-17-19-13(9)15(23)24)11-12(20-21-14(11)18-10)7-2-1-3-16-5-7/h1-3,5-6,8H,4H2,(H,17,19)(H,23,24)(H2,18,20,21,22)
• InChIKey: BGHWGBRRPOQAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1108687
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6503607
• LogD (pH = 7.4): -2.920855
• Log P: -0.55543065
• Molar Refractivity: 84.9491 cm^3
• Polarizability: 31.975693 Å^3
• Polar Surface Area: 136.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.38
• LOG S: -2.55
• Polar Surface Area: 136.65 Å^2
• Rotatable Bonds: 3