3-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}pyridine

• ChemBase ID: 320347
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(S(=O)(=O)N2CC(C2)c2cnccc2)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C13H16N4O2S/c1-10-15-13(9-16(10)2)20(18,19)17-7-12(8-17)11-4-3-5-14-6-11/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: XPQIUGMVNXTMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-[1-(1,2-dimethylimidazol-4-ylsulfonyl)azetidin-3-yl]pyridine
• Synonyms: 3-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04554344
• LogD (pH = 7.4): 0.13200414
• Log P: 0.13324691
• Molar Refractivity: 75.8659 cm^3
• Polarizability: 29.48629 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.88
• LOG S: 0.53
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2