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

• ChemBase编号: 350114
• 分子式: C12H21N3O3S2
• 平均质量: 319.44344
• 单一同位素质量: 319.10243355
• SMILES: S1(=O)(=O)CC(Cc2nc(nn2CCO)CCSC)CC1
• Canonical SMILES: OCCn1nc(nc1CC1CCS(=O)(=O)C1)CCSC
• InChI: InChI=1S/C12H21N3O3S2/c1-19-6-2-11-13-12(15(14-11)4-5-16)8-10-3-7-20(17,18)9-10/h10,16H,2-9H2,1H3
• InChIKey: VFMPMWGAAXPQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17354815
• LogD (pH = 7.4): -0.17348604
• Log P: -0.17348525
• 摩尔折射率: 92.5764 cm^3
• 极化性: 31.717833 Å^3
• 极化表面积: 85.08 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: 1
• Log P: -1.09
• LOG S: -0.6
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 7