2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 483363
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: c1(ncnn1CC)C(NCC(=O)NCc1c(F)cccc1)C
• Canonical SMILES: CCn1ncnc1C(NCC(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C15H20FN5O/c1-3-21-15(19-10-20-21)11(2)17-9-14(22)18-8-12-6-4-5-7-13(12)16/h4-7,10-11,17H,3,8-9H2,1-2H3,(H,18,22)
• InChIKey: HTBOYDQYQYSYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-{[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.35539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16744056
• LogD (pH = 7.4): 1.0000623
• Log P: 1.0335655
• 摩尔折射率: 93.5855 cm^3
• 极化性: 31.081106 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.35
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7