1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 680187
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(ncnn1CC)CN1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C17H25N5/c1-4-22-17(18-13-19-22)12-20-9-10-21(11-15(20)3)16-8-6-5-7-14(16)2/h5-8,13,15H,4,9-12H2,1-3H3
• InChIKey: HPWRABBUKHAIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9922032
• LogD (pH = 7.4): 2.728774
• Log P: 2.7541935
• 摩尔折射率: 102.7624 cm^3
• 极化性: 34.203724 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.78
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4