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

• ChemBase ID: 339902
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: c12c(CN(C2)C(=O)Cc2c(ccc(c2)C)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H22FN3O/c1-15-3-4-16(2)18(9-15)10-22(27)25-13-19-11-24-26(21(19)14-25)12-17-5-7-20(23)8-6-17/h3-9,11H,10,12-14H2,1-2H3
• InChIKey: NMTVTGGNNDVWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}ethan-1-one
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}ethanone
• Synonyms: 5-[(2,5-dimethylphenyl)acetyl]-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9689345
• LogD (pH = 7.4): 3.9689825
• Log P: 3.9689832
• Molar Refractivity: 115.8407 cm^3
• Polarizability: 39.099464 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.8
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4