4-(1H-indol-4-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 629444
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c12c(NC(=O)CC1c1c3c([nH]cc3)ccc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C14H12N4O/c19-13-6-10(11-7-16-18-14(11)17-13)8-2-1-3-12-9(8)4-5-15-12/h1-5,7,10,15H,6H2,(H2,16,17,18,19)
• InChIKey: BTNSGMRAWMDWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-4-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(1H-indol-4-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(1H-indol-4-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5093565
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9348316
• LogD (pH = 7.4): 1.9348131
• Log P: 1.9348454
• Molar Refractivity: 73.9169 cm^3
• Polarizability: 27.921434 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.5
• LOG S: -2.32
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1