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

• ChemBase编号: 635928
• 分子式: C14H20N4S2
• 平均质量: 308.4654
• 单一同位素质量: 308.11293866
• SMILES: n1(c(nc(n1)CCSC)C(SCC)C)c1ncccc1
• Canonical SMILES: CSCCc1nn(c(n1)C(SCC)C)c1ccccn1
• InChI: InChI=1S/C14H20N4S2/c1-4-20-11(2)14-16-12(8-10-19-3)17-18(14)13-7-5-6-9-15-13/h5-7,9,11H,4,8,10H2,1-3H3
• InChIKey: TXZHVTVEQKDMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7205458
• LogD (pH = 7.4): 3.7205822
• Log P: 3.7205827
• 摩尔折射率: 89.6686 cm^3
• 极化性: 33.888504 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.78
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7