5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1-phenyl-1H-pyrazole

• ChemBase ID: 627208
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1(c(CN2CC(C2)Oc2cc(OC)ccc2)ccn1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-24-18-8-5-9-19(12-18)25-20-14-22(15-20)13-17-10-11-21-23(17)16-6-3-2-4-7-16/h2-12,20H,13-15H2,1H3
• InChIKey: NZCHKFFLKNCFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1-phenylpyrazole
• Synonyms: 5-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-1-phenyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.729842
• LogD (pH = 7.4): 3.2806873
• Log P: 3.2950826
• Molar Refractivity: 97.5565 cm^3
• Polarizability: 38.369694 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -3.03
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6