4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 355423
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1c(n[nH]c1)C(=O)O
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1c[nH]nc1C(=O)O)C1CCC1
• InChI: InChI=1S/C14H15N5O3/c20-9-4-7(8-5-15-17-12(8)14(21)22)10-11(6-2-1-3-6)18-19-13(10)16-9/h5-7H,1-4H2,(H,15,17)(H,21,22)(H2,16,18,19,20)
• InChIKey: ZZDXBUHNYVACIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-(3-cyclobutyl-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.154049
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0759766
• LogD (pH = 7.4): -2.202847
• Log P: 1.1347059
• Molar Refractivity: 80.3461 cm^3
• Polarizability: 28.559576 Å^3
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.07
• LOG S: -2.77
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 3