2-[3-(pyridin-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 576674
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1c(nn(c1CSc1ncccn1)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CSc1ncccn1)c1ccncc1
• InChI: InChI=1S/C14H14N6OS/c21-9-8-20-12(10-22-14-16-4-1-5-17-14)18-13(19-20)11-2-6-15-7-3-11/h1-7,21H,8-10H2
• InChIKey: YADBOQZELWKVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(pyridin-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-pyridin-4-yl-5-[(pyrimidin-2-ylthio)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.385196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9606299
• LogD (pH = 7.4): 0.961824
• Log P: 0.96183926
• 摩尔折射率: 107.1384 cm^3
• 极化性: 32.589905 Å^3
• 极化表面积: 89.61 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: 1
• Log P: 0.88
• LOG S: -2.24
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6