N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 788208
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H24N4O/c1-6-21-10-19-20-15(21)7-8-18-17(22)16-13(4)11(2)9-12(3)14(16)5/h9-10H,6-8H2,1-5H3,(H,18,22)
• InChIKey: NPFPFFYSNKBQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.7694025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6373
• LogD (pH = 7.4): 2.6374602
• Log P: 2.6374624
• 摩尔折射率: 91.6532 cm^3
• 极化性: 33.031715 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: 1.15
• LOG S: -2.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5