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

• ChemBase ID: 774521
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12c(C(c3c(nn(c3C)CC)C)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: CCn1nc(c(c1C)C1CC(=O)Nc2c1cnn2Cc1ccco1)C
• InChI: InChI=1S/C18H21N5O2/c1-4-22-12(3)17(11(2)21-22)14-8-16(24)20-18-15(14)9-19-23(18)10-13-6-5-7-25-13/h5-7,9,14H,4,8,10H2,1-3H3,(H,20,24)
• InChIKey: IULQLUVZKMNUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(furan-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-furylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3527423
• LogD (pH = 7.4): 1.3548843
• Log P: 1.3549123
• Molar Refractivity: 117.3829 cm^3
• Polarizability: 34.908413 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.68
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 4