methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase ID: 859527
• Molecular Formular: C17H14ClN3O4
• Molecular Mass: 359.76376
• Monoisotopic Mass: 359.06728362
• SMILES: c12c(NC(=O)CC2C2=Cc3c(OC2)ccc(c3)Cl)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C17H14ClN3O4/c1-24-17(23)15-14-11(6-13(22)19-16(14)21-20-15)9-4-8-5-10(18)2-3-12(8)25-7-9/h2-5,11H,6-7H2,1H3,(H2,19,20,21,22)
• InChIKey: OMSIVXIDLGTSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• Synonyms: methyl 4-(6-chloro-2H-chromen-3-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.990222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0563323
• LogD (pH = 7.4): 1.9611162
• Log P: 2.0577004
• Molar Refractivity: 92.8055 cm^3
• Polarizability: 34.42747 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -4.17
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 3