2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase编号: 756910
• 分子式: C13H16N8O2S
• 平均质量: 348.38354
• 单一同位素质量: 348.11169279
• SMILES: n12c(nc(n2)SCC(=O)NCCCn2ncnc2)nc(cc1O)C
• Canonical SMILES: O=C(CSc1nn2c(n1)nc(cc2O)C)NCCCn1cncn1
• InChI: InChI=1S/C13H16N8O2S/c1-9-5-11(23)21-12(17-9)18-13(19-21)24-6-10(22)15-3-2-4-20-8-14-7-16-20/h5,7-8,23H,2-4,6H2,1H3,(H,15,22)
• InChIKey: CBMNASPMVBLGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
• 别名: 2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.226571
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.3779902
• LogD (pH = 7.4): -0.43624535
• Log P: -0.37694448
• 摩尔折射率: 112.1185 cm^3
• 极化性: 33.052673 Å^3
• 极化表面积: 123.12 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: 7
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.53
• 极化表面积: 123.12 Å^2
• 可自由旋转的化学键: 7