N-[(1S)-1-[1-(2,5-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl]acetamide

• ChemBase编号: 395636
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(nc(n1)C)[C@@H](NC(=O)C)C)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1c1cc(C)ccc1C)C)C
• InChI: InChI=1S/C15H20N4O/c1-9-6-7-10(2)14(8-9)19-15(17-12(4)18-19)11(3)16-13(5)20/h6-8,11H,1-5H3,(H,16,20)/t11-/m0/s1
• InChIKey: XQISRLUXESBWAH-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.339941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5366848
• LogD (pH = 7.4): 2.5366979
• Log P: 2.5366983
• 摩尔折射率: 80.0387 cm^3
• 极化性: 30.382132 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3