2,3,5,6-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 345907
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H24N4O/c1-6-7-21-10-19-20-15(21)9-18-17(22)16-13(4)11(2)8-12(3)14(16)5/h8,10H,6-7,9H2,1-5H3,(H,18,22)
• InChIKey: AENSZJOAJKNUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.580134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9228532
• LogD (pH = 7.4): 2.9229705
• Log P: 2.922972
• 摩尔折射率: 91.4778 cm^3
• 极化性: 33.030697 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: 1.78
• LOG S: -2.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5