3-tert-butyl-4-(1-ethenyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 862941
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12c(NC(=O)CC1c1cn(nc1)C=C)[nH]nc2C(C)(C)C
• Canonical SMILES: C=Cn1ncc(c1)C1CC(=O)Nc2c1c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C15H19N5O/c1-5-20-8-9(7-16-20)10-6-11(21)17-14-12(10)13(18-19-14)15(2,3)4/h5,7-8,10H,1,6H2,2-4H3,(H2,17,18,19,21)
• InChIKey: BVTGNTCCJPJJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-(1-ethenyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-tert-butyl-4-(1-ethenylpyrazol-4-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-tert-butyl-4-(1-vinyl-1H-pyrazol-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.324101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1939957
• LogD (pH = 7.4): 2.194303
• Log P: 2.1943579
• Molar Refractivity: 92.6597 cm^3
• Polarizability: 30.336346 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.78
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3