1-[3-(2-methylphenoxy)azetidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 454816
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H21N3O2/c1-13-5-2-3-7-16(13)22-15-11-20(12-15)17(21)8-4-6-14-9-18-19-10-14/h2-3,5,7,9-10,15H,4,6,8,11-12H2,1H3,(H,18,19)
• InChIKey: PKXAMSBTLBBEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylphenoxy)azetidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2-methylphenoxy)azetidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 4-{4-[3-(2-methylphenoxy)-1-azetidinyl]-4-oxobutyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4902942
• LogD (pH = 7.4): 2.4904363
• Log P: 2.490438
• Molar Refractivity: 85.1652 cm^3
• Polarizability: 32.542652 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.26
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6