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

• ChemBase ID: 400730
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: n1(ncc(c1)CN1CC(Oc2c(F)cccc2)C1)C(C)C
• Canonical SMILES: Fc1ccccc1OC1CN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H20FN3O/c1-12(2)20-9-13(7-18-20)8-19-10-14(11-19)21-16-6-4-3-5-15(16)17/h3-7,9,12,14H,8,10-11H2,1-2H3
• InChIKey: RWOYVXIPXGTKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-1-isopropylpyrazole
• Synonyms: 4-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-1-isopropyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.459909
• LogD (pH = 7.4): 2.784674
• Log P: 2.7908792
• Molar Refractivity: 91.1413 cm^3
• Polarizability: 30.670418 Å^3
• Polar Surface Area: 30.29 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: 1.94
• LOG S: -1.96
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5