N-{2-[1-(2,3-dimethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 543127
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCNC(=O)C)c1c(c(ccc1)C)C
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1cccc(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-8-7-11-20(17(16)2)26-22(14-15-23-18(3)27)24-21(25-26)13-12-19-9-5-4-6-10-19/h4-11H,12-15H2,1-3H3,(H,23,27)
• InChIKey: AGNMHXGXVGIDDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.772311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.429313
• LogD (pH = 7.4): 4.4293394
• Log P: 4.4293394
• 摩尔折射率: 109.5671 cm^3
• 极化性: 41.759857 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7