1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 471172
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: N1(C(=O)C(n2nccc2)CC)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CCC(C(=O)N1CC(C1)Oc1ccccc1F)n1cccn1
• InChI: InChI=1S/C16H18FN3O2/c1-2-14(20-9-5-8-18-20)16(21)19-10-12(11-19)22-15-7-4-3-6-13(15)17/h3-9,12,14H,2,10-11H2,1H3
• InChIKey: VXOSGZDDHNNPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 1-(1-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}propyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2856746
• LogD (pH = 7.4): 2.2857778
• Log P: 2.285779
• Molar Refractivity: 90.1493 cm^3
• Polarizability: 30.478132 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: 1.98
• LOG S: -3.1
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5