2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-methoxy-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 455491
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C14H19N5O2S/c1-3-12-17-14(19-18-12)22-9-13(20)16-11(8-21-2)10-6-4-5-7-15-10/h4-7,11H,3,8-9H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: OXLHKYZSRBSEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-methoxy-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-methoxy-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-(2-methoxy-1-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4610718
• LogD (pH = 7.4): 1.4181727
• Log P: 1.4744387
• 摩尔折射率: 86.0764 cm^3
• 极化性: 32.769287 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -0.73
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8