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

• ChemBase编号: 431486
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1c1nc(nn1C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H22N4O2S2/c1-24-17-14(7-4-9-18-17)16-19-15(12-5-2-3-6-12)20-21(16)13-8-10-25(22,23)11-13/h4,7,9,12-13H,2-3,5-6,8,10-11H2,1H3
• InChIKey: LZUNTGBSQWCOMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.687789
• LogD (pH = 7.4): 2.6883802
• Log P: 2.6883879
• 摩尔折射率: 121.9292 cm^3
• 极化性: 39.757652 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.95
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4