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

• ChemBase编号: 406056
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n1c(n(nc1CC(=O)N)CC)CSc1ncccc1
• Canonical SMILES: CCn1nc(nc1CSc1ccccn1)CC(=O)N
• InChI: InChI=1S/C12H15N5OS/c1-2-17-11(15-10(16-17)7-9(13)18)8-19-12-5-3-4-6-14-12/h3-6H,2,7-8H2,1H3,(H2,13,18)
• InChIKey: IBMCLHFPKVHUCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1707034
• LogD (pH = 7.4): 1.1736802
• Log P: 1.1737182
• 摩尔折射率: 86.6775 cm^3
• 极化性: 28.369675 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.58
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6