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

• ChemBase编号: 450880
• 分子式: C17H15N3O2S2
• 平均质量: 357.4499
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}thiophen-2-yl)pyridine
• IUPAC传统名: 2-{5-[3-(pyridin-4-yl)azetidin-1-ylsulfonyl]thiophen-2-yl}pyridine
• 别名: 2-(5-{[3-(4-pyridinyl)-1-azetidinyl]sulfonyl}-2-thienyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9531822
• LogD (pH = 7.4): 2.0673447
• Log P: 2.0690658
• 摩尔折射率: 91.9173 cm^3
• 极化性: 37.838615 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.9
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3