5-methyl-2-({[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 664829
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n12c(nc(n2)SCc2nc(n[nH]2)CCc2ccccc2)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)SCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H17N7OS/c1-11-9-15(25)24-16(18-11)20-17(23-24)26-10-14-19-13(21-22-14)8-7-12-5-3-2-4-6-12/h2-6,9,25H,7-8,10H2,1H3,(H,19,21,22)
• InChIKey: PNLOUJWKIMCSFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.06564
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4773388
• LogD (pH = 7.4): 3.3927426
• Log P: 3.478546
• 摩尔折射率: 113.0315 cm^3
• 极化性: 37.48128 Å^3
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.86
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 6