5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase ID: 790352
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H21N3O3/c1-3-14-6-4-5-7-18(14)26-15-11-23(12-15)20(24)17-10-16(21-22-17)19-9-8-13(2)25-19/h4-10,15H,3,11-12H2,1-2H3,(H,21,22)
• InChIKey: NZPVNZMZMZWCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-(5-methylfuran-2-yl)-2H-pyrazole
• Synonyms: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-3-(5-methyl-2-furyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Polarizability: 38.240055 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.662088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2782958
• LogD (pH = 7.4): 3.2560441
• Log P: 3.2785888
• Molar Refractivity: 98.6951 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.72