3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-5-phenyl-1,2-oxazole

• ChemBase ID: 699700
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1(C2CN(C(=O)c3noc(c3)c3ccccc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-12-8-13(2)22(19-12)15-10-21(11-15)18(23)16-9-17(24-20-16)14-6-4-3-5-7-14/h3-9,15H,10-11H2,1-2H3
• InChIKey: SEPKDNKITQSGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-5-phenyl-1,2-oxazole
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-5-phenylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0349197
• LogD (pH = 7.4): 2.037581
• Log P: 2.037615
• Molar Refractivity: 101.4483 cm^3
• Polarizability: 34.829224 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.23
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3