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

• ChemBase编号: 375922
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(c(ncn1)CCNC(=O)C)c1c(cc(cc1)C)C
• Canonical SMILES: CC(=O)NCCc1ncnn1c1ccc(cc1C)C
• InChI: InChI=1S/C14H18N4O/c1-10-4-5-13(11(2)8-10)18-14(16-9-17-18)6-7-15-12(3)19/h4-5,8-9H,6-7H2,1-3H3,(H,15,19)
• InChIKey: DDUGODKMJYUHFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.684525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6541433
• LogD (pH = 7.4): 1.6541812
• Log P: 1.6541817
• 摩尔折射率: 75.6198 cm^3
• 极化性: 28.619194 Å^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.4