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

• ChemBase ID: 528427
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c12c(CN(C(=O)c3c(c4c(F)cccc4)cccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccccc1c1ccccc1F
• InChI: InChI=1S/C20H18FN3O2/c21-18-8-4-3-6-16(18)15-5-1-2-7-17(15)20(26)23-12-14-11-22-24(9-10-25)19(14)13-23/h1-8,11,25H,9-10,12-13H2
• InChIKey: IAPJLGAGUSJMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-fluorophenyl)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(2-fluorophenyl)benzoyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[(2'-fluorobiphenyl-2-yl)carbonyl]-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): 2.194574
• LogD (pH = 7.4): 2.1946244
• Log P: 2.1946251
• Molar Refractivity: 108.5228 cm^3
• Polarizability: 37.333755 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.71
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4