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

• ChemBase编号: 506155
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: n1(c(nc(n1)CCSC)CCc1cnccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: CSCCc1nn(c(n1)CCc1cccnc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N4O2S2/c1-23-9-6-15-18-16(5-4-13-3-2-8-17-11-13)20(19-15)14-7-10-24(21,22)12-14/h2-3,8,11,14H,4-7,9-10,12H2,1H3
• InChIKey: KJCQHKADIMVBCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93494964
• LogD (pH = 7.4): 1.1986165
• Log P: 1.2037324
• 摩尔折射率: 107.9988 cm^3
• 极化性: 37.822876 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.96
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 7