2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 427608
• Molecular Formular: C18H15FN4O
• Molecular Mass: 322.3363032
• Monoisotopic Mass: 322.12298934
• SMILES: c1(C(=O)N2CC(C2)c2ncccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H15FN4O/c19-14-5-3-4-12(8-14)17-15(9-21-22-17)18(24)23-10-13(11-23)16-6-1-2-7-20-16/h1-9,13H,10-11H2,(H,21,22)
• InChIKey: ZOJQGVJYNTXLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 2-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}azetidin-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.549438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3242774
• LogD (pH = 7.4): 2.3565392
• Log P: 2.3572774
• Molar Refractivity: 88.3186 cm^3
• Polarizability: 34.066177 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -0.78
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3