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

• ChemBase编号: 328668
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(nc(nc1CCCNC(=O)C)C(C)C)c1c(cc(cc1)C)C
• Canonical SMILES: CC(=O)NCCCc1nc(nn1c1ccc(cc1C)C)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-12(2)18-20-17(7-6-10-19-15(5)23)22(21-18)16-9-8-13(3)11-14(16)4/h8-9,11-12H,6-7,10H2,1-5H3,(H,19,23)
• InChIKey: YZLRAMLILZHLHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6628892
• LogD (pH = 7.4): 3.6629138
• Log P: 3.662914
• 摩尔折射率: 94.2006 cm^3
• 极化性: 35.910652 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6