5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 442431
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)n(nnc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-25-16-9-5-6-14(12-16)17-10-11-22(17)19(24)18-13-20-21-23(18)15-7-3-2-4-8-15/h2-9,12-13,17H,10-11H2,1H3
• InChIKey: BYMOBCRWWKUNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-phenyl-1,2,3-triazole
• Synonyms: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1-phenyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4111855
• LogD (pH = 7.4): 2.4111857
• Log P: 2.4111857
• Molar Refractivity: 95.1684 cm^3
• Polarizability: 36.269466 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.02
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4