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

• ChemBase ID: 590606
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(CC1)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22FN3O/c1-12-16(13(2)21(3)20-12)8-9-18(23)22-11-10-17(22)14-4-6-15(19)7-5-14/h4-7,17H,8-11H2,1-3H3
• InChIKey: ROVJTUFUJCMGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2676206
• LogD (pH = 7.4): 2.270109
• Log P: 2.2701406
• Molar Refractivity: 99.6224 cm^3
• Polarizability: 33.203907 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.41
• LOG S: -3.56
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4