3-[5-(2-hydroxypyridin-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 827761
• 分子式: C15H15N5O3S2
• 平均质量: 377.4413
• 单一同位素质量: 377.06163137
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1nc(sc1)C)c1c(nccc1)O
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)c1cccnc1O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H15N5O3S2/c1-9-17-12(7-24-9)13-18-14(11-3-2-5-16-15(11)21)20(19-13)10-4-6-25(22,23)8-10/h2-3,5,7,10H,4,6,8H2,1H3,(H,16,21)
• InChIKey: BDOWFJBLBJLDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-hydroxypyridin-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(2-hydroxypyridin-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.819304
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2182232
• LogD (pH = 7.4): 1.2181453
• Log P: 1.2183074
• 摩尔折射率: 124.6138 cm^3
• 极化性: 36.96461 Å^3
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.56
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 3