4-(1-ethyl-1H-1,3-benzodiazol-2-yl)-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 740863
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c12c(NC(=O)CC2c2nc3c(n2CC)cccc3)[nH]nc1c1occc1
• Canonical SMILES: CCn1c(nc2c1cccc2)C1CC(=O)Nc2c1c(n[nH]2)c1ccco1
• InChI: InChI=1S/C19H17N5O2/c1-2-24-13-7-4-3-6-12(13)20-19(24)11-10-15(25)21-18-16(11)17(22-23-18)14-8-5-9-26-14/h3-9,11H,2,10H2,1H3,(H2,21,22,23,25)
• InChIKey: FBMUZIVQOIWADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-1,3-benzodiazol-2-yl)-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(1-ethyl-1,3-benzodiazol-2-yl)-3-(furan-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(1-ethyl-1H-benzimidazol-2-yl)-3-(2-furyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2908182
• LogD (pH = 7.4): 2.4071558
• Log P: 2.4125593
• Molar Refractivity: 96.9324 cm^3
• Polarizability: 38.4695 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.26
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3