3-(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 727111
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H15N5O2S/c22-15(21-7-12(8-21)11-2-1-5-17-6-11)14-4-3-13(23-14)9-24-16-18-10-19-20-16/h1-6,10,12H,7-9H2,(H,18,19,20)
• InChIKey: XCGKMHCEMVGDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}azetidin-3-yl)pyridine
• 别名: 3-(1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 8.83908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1448687
• LogD (pH = 7.4): 0.21378948
• Log P: 0.23370907
• 摩尔折射率: 92.6681 cm^3
• 极化性: 34.01479 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.41
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5