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

• ChemBase ID: 829370
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c12c(CN(C2)C(=O)COc2ccc(cc2)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c1-15-2-8-19(9-3-15)27-14-21(26)24-12-17-10-23-25(20(17)13-24)11-16-4-6-18(22)7-5-16/h2-10H,11-14H2,1H3
• InChIKey: ZRXZMXMBKRLAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.485723
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.138077
• LogD (pH = 7.4): 3.1381247
• Log P: 3.1381254
• Molar Refractivity: 112.0397 cm^3
• Polarizability: 38.0291 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.14
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5