1-benzyl-3-methyl-4-[(2E)-pent-2-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 782742
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c12c(c(nn1Cc1ccccc1)C)C(/C(=C/CC)/C)CC(=O)N2
• Canonical SMILES: CC/C=C(/C1CC(=O)Nc2c1c(C)nn2Cc1ccccc1)\C
• InChI: InChI=1S/C19H23N3O/c1-4-8-13(2)16-11-17(23)20-19-18(16)14(3)21-22(19)12-15-9-6-5-7-10-15/h5-10,16H,4,11-12H2,1-3H3,(H,20,23)/b13-8+
• InChIKey: JDSKMKBJJBBNJD-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-4-[(2E)-pent-2-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-benzyl-3-methyl-4-[(2E)-pent-2-en-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-benzyl-3-methyl-4-[(1E)-1-methylbut-1-en-1-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3913693
• LogD (pH = 7.4): 3.391772
• Log P: 3.391778
• Molar Refractivity: 105.2969 cm^3
• Polarizability: 35.21369 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.65
• LOG S: -4.57
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4