1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 838438
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-13(2)19-21(14(12)3)11-18(22)20-9-15(10-20)24-17-8-6-5-7-16(17)23-4/h5-8,15H,9-11H2,1-4H3
• InChIKey: QQCCWQSXCQBSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• Synonyms: 1-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-3,4,5-trimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.736224
• LogD (pH = 7.4): 1.7384437
• Log P: 1.7384721
• Molar Refractivity: 102.1606 cm^3
• Polarizability: 34.914528 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -3.58
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5