1-[3-(2-methoxyphenoxy)azetidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 856768
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C1)Oc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-16(14(2)21(3)20-13)9-10-19(23)22-11-15(12-22)25-18-8-6-5-7-17(18)24-4/h5-8,15H,9-12H2,1-4H3
• InChIKey: QASYUXDKRUURTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.826864
• LogD (pH = 7.4): 1.8293525
• Log P: 1.8293843
• Molar Refractivity: 106.9434 cm^3
• Polarizability: 36.74834 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.15
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6