1-[(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole

• ChemBase ID: 773424
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H23N3O/c1-17-7-2-5-10-21(17)25-20-15-23(16-20)13-18-8-3-4-9-19(18)14-24-12-6-11-22-24/h2-12,20H,13-16H2,1H3
• InChIKey: IGRGEUDSNUKVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 1-[(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]pyrazole
• Synonyms: 1-(2-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}benzyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.714129
• LogD (pH = 7.4): 3.9971445
• Log P: 4.112689
• Molar Refractivity: 111.4113 cm^3
• Polarizability: 38.7101 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -3.44
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6