4-chloro-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 748645
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C17H20ClN3O2/c1-4-12-7-5-6-8-14(12)23-13-9-21(10-13)17(22)16-15(18)11(2)19-20(16)3/h5-8,13H,4,9-10H2,1-3H3
• InChIKey: YLOKVRZKQHANGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-dimethylpyrazole
• Synonyms: 4-chloro-5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1,3-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8447733
• LogD (pH = 7.4): 2.8447957
• Log P: 2.844796
• Molar Refractivity: 101.0026 cm^3
• Polarizability: 34.11954 Å^3
• Polar Surface Area: 47.36 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: 2.38
• LOG S: -3.67
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4