4-[(3-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]morpholine

• ChemBase ID: 547606
• Molecular Formular: C22H22FN5O
• Molecular Mass: 391.4413832
• Monoisotopic Mass: 391.18083857
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H22FN5O/c23-19-6-2-4-17(12-19)15-28-22-20(13-24-28)25-21(26-22)18-5-1-3-16(11-18)14-27-7-9-29-10-8-27/h1-6,11-13H,7-10,14-15H2,(H,25,26)
• InChIKey: QDWOHEZERCJSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(3-{1-[(3-fluorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]morpholine
• Synonyms: 1-(3-fluorobenzyl)-5-[3-(4-morpholinylmethyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.881603
• LogD (pH = 7.4): 3.189448
• Log P: 3.3132186
• Molar Refractivity: 131.6218 cm^3
• Polarizability: 42.748226 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.302957

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -4.61
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5