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

• ChemBase编号: 633064
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(cc(cc1)C)C)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(c1nc(nn1c1ccc(cc1C)C)CC(=O)N)C
• InChI: InChI=1S/C19H28N6O/c1-13-5-6-16(14(2)11-13)25-19(21-18(22-25)12-17(20)26)15(3)24-9-7-23(4)8-10-24/h5-6,11,15H,7-10,12H2,1-4H3,(H2,20,26)
• InChIKey: FUEOCSQUNOSKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.994476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.043341175
• LogD (pH = 7.4): 1.7811246
• Log P: 2.327096
• 摩尔折射率: 104.8806 cm^3
• 极化性: 40.151367 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.03
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5