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

• ChemBase ID: 756149
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12c(NC(=O)CC1c1c(c(OC)ccc1)OCCn1cncc1)n[nH]c2
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C18H19N5O3/c1-25-15-4-2-3-12(17(15)26-8-7-23-6-5-19-11-23)13-9-16(24)21-18-14(13)10-20-22-18/h2-6,10-11,13H,7-9H2,1H3,(H2,20,21,22,24)
• InChIKey: RUQNALZDRDOFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89687216
• LogD (pH = 7.4): 1.3612978
• Log P: 1.4276679
• Molar Refractivity: 97.6973 cm^3
• Polarizability: 35.966133 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.36
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 6