4-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 597202
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: n1(c(nc(n1)CCSC)C1CCS(=O)(=O)CC1)c1ncccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCS(=O)(=O)CC1)c1ccccn1
• InChI: InChI=1S/C15H20N4O2S2/c1-22-9-5-13-17-15(12-6-10-23(20,21)11-7-12)19(18-13)14-4-2-3-8-16-14/h2-4,8,12H,5-7,9-11H2,1H3
• InChIKey: ZWOKWIJOMWTVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{5-[2-(methylsulfanyl)ethyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}-1λ^6-thiane-1,1-dione
• 别名: 2-{5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.71836
• LogD (pH = 7.4): 1.718404
• Log P: 1.7184045
• 摩尔折射率: 94.0019 cm^3
• 极化性: 36.146076 Å^3
• 极化表面积: 77.74 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: 0
• Log P: 0.43
• LOG S: -2.14
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5