4-(3-chloropyridin-4-yl)-3-ethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 352795
• Molecular Formular: C13H13ClN4O
• Molecular Mass: 276.72152
• Monoisotopic Mass: 276.07778874
• SMILES: c12c(C(c3c(Cl)cncc3)CC(=O)N1)c(n[nH]2)CC
• Canonical SMILES: CCc1n[nH]c2c1C(CC(=O)N2)c1ccncc1Cl
• InChI: InChI=1S/C13H13ClN4O/c1-2-10-12-8(7-3-4-15-6-9(7)14)5-11(19)16-13(12)18-17-10/h3-4,6,8H,2,5H2,1H3,(H2,16,17,18,19)
• InChIKey: JZLOCMXRWUYXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropyridin-4-yl)-3-ethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(3-chloropyridin-4-yl)-3-ethyl-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(3-chloropyridin-4-yl)-3-ethyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.758276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.546528
• LogD (pH = 7.4): 1.549143
• Log P: 1.5491952
• Molar Refractivity: 73.6365 cm^3
• Polarizability: 27.355164 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -2.78
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2