N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 603958
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(c1ncnn1CC)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(c1ncnn1CC)C)c1ccccc1
• InChI: InChI=1S/C18H23N7O2/c1-4-23-17(14-9-7-6-8-10-14)22-25(18(23)27)11-15(26)21-13(3)16-19-12-20-24(16)5-2/h6-10,12-13H,4-5,11H2,1-3H3,(H,21,26)
• InChIKey: PQOOIPYIJIULOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.506402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4577059
• LogD (pH = 7.4): 1.4577415
• Log P: 1.4577451
• 摩尔折射率: 112.4412 cm^3
• 极化性: 37.764954 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.89
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 7