3-ethyl-4-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 681927
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(C(c3c(OCCCn4cncc4)cccc3)CC(=O)N1)c(n[nH]2)CC
• Canonical SMILES: CCc1n[nH]c2c1C(CC(=O)N2)c1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C20H23N5O2/c1-2-16-19-15(12-18(26)22-20(19)24-23-16)14-6-3-4-7-17(14)27-11-5-9-25-10-8-21-13-25/h3-4,6-8,10,13,15H,2,5,9,11-12H2,1H3,(H2,22,23,24,26)
• InChIKey: AEMKYMJAAGDVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-ethyl-4-{2-[3-(imidazol-1-yl)propoxy]phenyl}-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-ethyl-4-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.757853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4387146
• LogD (pH = 7.4): 1.9033843
• Log P: 1.9720383
• Molar Refractivity: 104.2577 cm^3
• Polarizability: 38.8605 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.68
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7