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

• ChemBase编号: 707180
• 分子式: C14H23N7OS
• 平均质量: 337.44372
• 单一同位素质量: 337.16847939
• SMILES: c1(ncnn1C)C(NC(=O)CSc1nc(n[nH]1)CC)CC(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C14H23N7OS/c1-5-11-18-14(20-19-11)23-7-12(22)17-10(6-9(2)3)13-15-8-16-21(13)4/h8-10H,5-7H2,1-4H3,(H,17,22)(H,18,19,20)
• InChIKey: WKYKKTCNUQLBEW-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-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.021608
• LogD (pH = 7.4): 1.9663147
• Log P: 2.022416
• 摩尔折射率: 103.5387 cm^3
• 极化性: 34.362366 Å^3
• 极化表面积: 101.38 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: 1.48
• LOG S: -2.92
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8