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

• ChemBase ID: 775064
• Molecular Formular: C17H16ClN5O
• Molecular Mass: 341.79484
• Monoisotopic Mass: 341.10433784
• SMILES: c12c(NC(=O)CC1c1n(cnc1)CC)[nH]nc2c1ccc(cc1)Cl
• Canonical SMILES: CCn1cncc1C1CC(=O)Nc2c1c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O/c1-2-23-9-19-8-13(23)12-7-14(24)20-17-15(12)16(21-22-17)10-3-5-11(18)6-4-10/h3-6,8-9,12H,2,7H2,1H3,(H2,20,21,22,24)
• InChIKey: KXASHLOVUWZJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.606101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7825603
• LogD (pH = 7.4): 2.2339077
• Log P: 2.2720988
• Molar Refractivity: 93.8938 cm^3
• Polarizability: 35.950962 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.02
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3