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

• ChemBase ID: 576822
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12c(CN(c3nc4c(cc3)cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H16N4O/c21-8-7-20-15-11-19(10-13(15)9-17-20)16-6-5-12-3-1-2-4-14(12)18-16/h1-6,9,21H,7-8,10-11H2
• InChIKey: JUFHYDYBAYITAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5817702
• LogD (pH = 7.4): 1.9589698
• Log P: 1.9668615
• Molar Refractivity: 92.9618 cm^3
• Polarizability: 31.652643 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: -0.18
• LOG S: -1.09
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3