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

• ChemBase编号: 428364
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N5OS/c1-2-14-19-16(21-20-14)23-10-15(22)17-8-7-11-9-18-13-6-4-3-5-12(11)13/h3-6,9,18H,2,7-8,10H2,1H3,(H,17,22)(H,19,20,21)
• InChIKey: WQKPKQKZNNYJBV-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-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246377
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.886181
• LogD (pH = 7.4): 2.8308513
• Log P: 2.8869479
• 摩尔折射率: 93.8082 cm^3
• 极化性: 36.29547 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7