4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 762670
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(n[nH]c1C(C)C)NC(=O)CC2/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/C2CC(=O)Nc3c2c([nH]n3)C(C)C)ccc1O
• InChI: InChI=1S/C18H21N3O3/c1-10(2)17-16-12(9-15(23)19-18(16)21-20-17)6-4-11-5-7-13(22)14(8-11)24-3/h4-8,10,12,22H,9H2,1-3H3,(H2,19,20,21,23)/b6-4+
• InChIKey: HIDANSAGAPVCON-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-isopropyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-3-isopropyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9867735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0717728
• LogD (pH = 7.4): 3.0707042
• Log P: 3.071819
• Molar Refractivity: 95.7384 cm^3
• Polarizability: 34.812366 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -3.71
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4