2-{5-[5-(2-chlorophenyl)furan-2-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 411609
• Molecular Formular: C18H16ClN3O3
• Molecular Mass: 357.79094
• Monoisotopic Mass: 357.08801907
• SMILES: c12c(CN(C(=O)c3oc(c4c(Cl)cccc4)cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O3/c19-14-4-2-1-3-13(14)16-5-6-17(25-16)18(24)21-10-12-9-20-22(7-8-23)15(12)11-21/h1-6,9,23H,7-8,10-11H2
• InChIKey: VFTUPPZOTUOKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6361647
• LogD (pH = 7.4): 1.636215
• Log P: 1.6362157
• Molar Refractivity: 105.3796 cm^3
• Polarizability: 36.45776 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.09
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4