2-(5-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}thiophen-2-yl)pyridine

• ChemBase ID: 450880
• Molecular Formular: C17H15N3O2S2
• Molecular Mass: 357.4499
• Monoisotopic Mass: 357.06056874
• SMILES: S(=O)(=O)(N1CC(C1)c1ccncc1)c1sc(cc1)c1ncccc1
• Canonical SMILES: O=S(=O)(c1ccc(s1)c1ccccn1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H15N3O2S2/c21-24(22,20-11-14(12-20)13-6-9-18-10-7-13)17-5-4-16(23-17)15-3-1-2-8-19-15/h1-10,14H,11-12H2
• InChIKey: PAXHMQROGNBENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}thiophen-2-yl)pyridine
• IUPAC Traditional name: 2-{5-[3-(pyridin-4-yl)azetidin-1-ylsulfonyl]thiophen-2-yl}pyridine
• Synonyms: 2-(5-{[3-(4-pyridinyl)-1-azetidinyl]sulfonyl}-2-thienyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9531822
• LogD (pH = 7.4): 2.0673447
• Log P: 2.0690658
• Molar Refractivity: 91.9173 cm^3
• Polarizability: 37.838615 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -1.9
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3