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

• ChemBase编号: 416622
• 分子式: C14H18FN5O2
• 平均质量: 307.3234232
• 单一同位素质量: 307.14445306
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H18FN5O2/c1-20(2)12(9-5-3-4-6-10(9)15)13(21)16-8-7-11-17-14(22)19-18-11/h3-6,12H,7-8H2,1-2H3,(H,16,21)(H2,17,18,19,22)
• InChIKey: SNADJFGPUCZRTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3160095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26781455
• LogD (pH = 7.4): 0.46756825
• Log P: 0.5425009
• 摩尔折射率: 78.6718 cm^3
• 极化性: 29.883999 Å^3
• 极化表面积: 85.83 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: 3
• Log P: -0.4
• LOG S: -2.41
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6