2-{1-[2-(1H-pyrazol-1-yl)benzoyl]azetidin-3-yl}pyridine

• ChemBase ID: 820491
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H16N4O/c23-18(21-12-14(13-21)16-7-3-4-9-19-16)15-6-1-2-8-17(15)22-11-5-10-20-22/h1-11,14H,12-13H2
• InChIKey: UDCFXIKYAPTYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9301045
• LogD (pH = 7.4): 1.9627012
• Log P: 1.9631343
• Molar Refractivity: 88.0123 cm^3
• Polarizability: 33.733723 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -0.79
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3