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

• ChemBase编号: 505414
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(nn(c1CSc1ncccc1)CCO)c1cnccc1
• Canonical SMILES: OCCn1nc(nc1CSc1ccccn1)c1cccnc1
• InChI: InChI=1S/C15H15N5OS/c21-9-8-20-13(11-22-14-5-1-2-7-17-14)18-15(19-20)12-4-3-6-16-10-12/h1-7,10,21H,8-9,11H2
• InChIKey: KXKCUPLTZUISOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6912551
• LogD (pH = 7.4): 1.7008921
• Log P: 1.701016
• 摩尔折射率: 108.6847 cm^3
• 极化性: 33.453964 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.62
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6