5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 697858
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11-13(16(17)19(2)18-11)10-20-8-12(9-20)22-15-7-5-4-6-14(15)21-3/h4-7,12H,8-10H2,1-3H3
• InChIKey: CIYYDFYOQKTTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethylpyrazole
• Synonyms: 5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9100984
• LogD (pH = 7.4): 2.163147
• Log P: 2.1675487
• Molar Refractivity: 97.6181 cm^3
• Polarizability: 33.529568 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -3.09
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5