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

• ChemBase编号: 505976
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(ncnn1CC)C(NC(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cn1ccnc1c1ccccc1)C
• InChI: InChI=1S/C17H20N6O/c1-3-23-16(19-12-20-23)13(2)21-15(24)11-22-10-9-18-17(22)14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,21,24)
• InChIKey: LTXFEZFJWXDQHS-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-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.635777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9000648
• LogD (pH = 7.4): 1.443802
• Log P: 1.462491
• 摩尔折射率: 113.0742 cm^3
• 极化性: 35.100777 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.31
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6