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

• ChemBase编号: 597781
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nc(n1)CC(=O)N)CCN1CCN(CC1)C)c1cc(c(cc1)C)C
• Canonical SMILES: CN1CCN(CC1)CCc1nc(nn1c1ccc(c(c1)C)C)CC(=O)N
• InChI: InChI=1S/C19H28N6O/c1-14-4-5-16(12-15(14)2)25-19(21-18(22-25)13-17(20)26)6-7-24-10-8-23(3)9-11-24/h4-5,12H,6-11,13H2,1-3H3,(H2,20,26)
• InChIKey: HSPWUWFVAYUHAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.862035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.728693
• LogD (pH = 7.4): 1.0634391
• Log P: 1.9933804
• 摩尔折射率: 105.0861 cm^3
• 极化性: 40.074062 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.58
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6