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

• ChemBase ID: 492419
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(CN(c3c4c(c(cc(c4)C)C)ncc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C18H20N4O/c1-12-7-13(2)18-15(8-12)16(3-4-19-18)21-10-14-9-20-22(5-6-23)17(14)11-21/h3-4,7-9,23H,5-6,10-11H2,1-2H3
• InChIKey: TZLMCFXACTVSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0790211
• LogD (pH = 7.4): 1.7008233
• Log P: 2.3992467
• Molar Refractivity: 102.7307 cm^3
• Polarizability: 35.18175 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.0
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3