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

• ChemBase编号: 400840
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(nc(nc1CCNC(=O)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1cc(C)ccc1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-14-9-10-15(2)18(13-14)24-19(11-12-21-16(3)25)22-20(23-24)17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3,(H,21,25)
• InChIKey: BTFFXGJFPBYZAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.979423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.046318
• LogD (pH = 7.4): 4.0463223
• Log P: 4.046323
• 摩尔折射率: 111.0309 cm^3
• 极化性: 38.925213 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: 3.44
• LOG S: -4.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5