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

• ChemBase编号: 539661
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: c1(ncnn1CC)C(NC(=O)Cc1c(ccc(c1)F)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cc1cc(F)ccc1C)C
• InChI: InChI=1S/C15H19FN4O/c1-4-20-15(17-9-18-20)11(3)19-14(21)8-12-7-13(16)6-5-10(12)2/h5-7,9,11H,4,8H2,1-3H3,(H,19,21)
• InChIKey: GLBZXAKTLRKSNY-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-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(5-fluoro-2-methylphenyl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.217422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1483638
• LogD (pH = 7.4): 2.1483967
• Log P: 2.1484032
• 摩尔折射率: 90.6017 cm^3
• 极化性: 29.478203 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5