1,3,5-trimethyl-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole

• ChemBase ID: 693420
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c(n(nc1C)C)C)CN1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H23N3O/c1-12-6-5-7-15(8-12)21-16-9-20(10-16)11-17-13(2)18-19(4)14(17)3/h5-8,16H,9-11H2,1-4H3
• InChIKey: ZWDLMPPAOPGUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 1,3,5-trimethyl-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrazole
• Synonyms: 1,3,5-trimethyl-4-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5772017
• LogD (pH = 7.4): 2.6537628
• Log P: 2.7191472
• Molar Refractivity: 96.5399 cm^3
• Polarizability: 32.62072 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -2.36
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4