2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 749328
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c([nH]nc1C)SCC(=O)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(CN(C(=O)CSc1[nH]nc(n1)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H24N4OS/c1-14(2)12-22(11-7-10-16-8-5-4-6-9-16)17(23)13-24-18-19-15(3)20-21-18/h4-10,14H,11-13H2,1-3H3,(H,19,20,21)/b10-7+
• InChIKey: AVYWAWFUUIMEKA-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: N-isobutyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.010732
• LogD (pH = 7.4): 3.962371
• Log P: 4.0114
• 摩尔折射率: 102.2993 cm^3
• 极化性: 38.29533 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8