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

• ChemBase编号: 544108
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: n1c([nH]nc1CC)SCC(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CSc1[nH]nc(n1)CC)CC#C
• InChI: InChI=1S/C12H16N4OS/c1-4-7-16(8-5-2)11(17)9-18-12-13-10(6-3)14-15-12/h1,5H,2,6-9H2,3H3,(H,13,14,15)
• InChIKey: NYNZYADCXCNQHX-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-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-prop-2-yn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 8.2463255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9754683
• LogD (pH = 7.4): 1.9201326
• Log P: 1.9762352
• 摩尔折射率: 74.9937 cm^3
• 极化性: 27.545923 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.03
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8