2-{4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase ID: 654050
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(c(nn1CC(=O)O)C)C(/C(=C/c1occc1)/C)CC(=O)N2
• Canonical SMILES: O=C1CC(/C(=C/c2ccco2)/C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C16H17N3O4/c1-9(6-11-4-3-5-23-11)12-7-13(20)17-16-15(12)10(2)18-19(16)8-14(21)22/h3-6,12H,7-8H2,1-2H3,(H,17,20)(H,21,22)/b9-6+
• InChIKey: AFNNSGVTFXKTMX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC Traditional name: {4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• Synonyms: {4-[(E)-2-(2-furyl)-1-methylvinyl]-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9911501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56316096
• LogD (pH = 7.4): -2.199515
• Log P: 0.8234934
• Molar Refractivity: 94.6538 cm^3
• Polarizability: 30.982819 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.52
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4