2-{5-[(8-methoxyquinolin-2-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 726778
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C18H20N4O2/c1-24-17-4-2-3-13-5-6-15(20-18(13)17)11-21-10-14-9-19-22(7-8-23)16(14)12-21/h2-6,9,23H,7-8,10-12H2,1H3
• InChIKey: IRWLBVBUWCMROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(8-methoxyquinolin-2-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(8-methoxyquinolin-2-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[(8-methoxyquinolin-2-yl)methyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -0.4

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.394823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0211734
• LogD (pH = 7.4): 1.1280103
• Log P: 1.1295575
• Molar Refractivity: 102.7034 cm^3
• Polarizability: 36.403294 Å^3
• Polar Surface Area: 63.41 Å^2