2-[1-(1-methylpiperidin-4-yl)-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 495684
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c(nc(n1C1CCN(CC1)C)CCSC)c1ncccc1
• Canonical SMILES: CSCCc1nc(nn1C1CCN(CC1)C)c1ccccn1
• InChI: InChI=1S/C16H23N5S/c1-20-10-6-13(7-11-20)21-15(8-12-22-2)18-16(19-21)14-5-3-4-9-17-14/h3-5,9,13H,6-8,10-12H2,1-2H3
• InChIKey: CLULYYYLSNSUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]pyridine
• 别名: 2-{1-(1-methylpiperidin-4-yl)-5-[2-(methylthio)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77599627
• LogD (pH = 7.4): 0.9320534
• Log P: 2.3959723
• 摩尔折射率: 113.9907 cm^3
• 极化性: 35.917118 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5