3-[1-(4-phenyl-1H-imidazole-5-carbonyl)azetidin-3-yl]pyridine

• ChemBase ID: 351889
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H16N4O/c23-18(22-10-15(11-22)14-7-4-8-19-9-14)17-16(20-12-21-17)13-5-2-1-3-6-13/h1-9,12,15H,10-11H2,(H,20,21)
• InChIKey: JZYGFIRKJSQWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-phenyl-1H-imidazole-5-carbonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(5-phenyl-3H-imidazole-4-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 3-{1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.131846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2818953
• LogD (pH = 7.4): 1.3875067
• Log P: 1.389735
• Molar Refractivity: 87.7772 cm^3
• Polarizability: 34.43529 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: 1.43
• LOG S: -1.34
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3