1-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole

• ChemBase ID: 573769
• Molecular Formular: C20H20FN3
• Molecular Mass: 321.3913032
• Monoisotopic Mass: 321.16412588
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H20FN3/c21-19-7-5-18(6-8-19)20-9-12-23(20)14-16-3-1-4-17(13-16)15-24-11-2-10-22-24/h1-8,10-11,13,20H,9,12,14-15H2
• InChIKey: BNAFGOVYBNXKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 1-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenyl)methyl]pyrazole
• Synonyms: 1-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}benzyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7720224
• LogD (pH = 7.4): 3.4547374
• Log P: 3.8823526
• Molar Refractivity: 105.5123 cm^3
• Polarizability: 35.892742 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -2.71
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5