1-{1-[1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 783482
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(c2c(ccc(c2)C)C)ncn1)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(c1ncnn1c1cc(C)ccc1C)C
• InChI: InChI=1S/C17H25N5/c1-13-5-6-14(2)16(11-13)22-17(18-12-19-22)15(3)21-9-7-20(4)8-10-21/h5-6,11-12,15H,7-10H2,1-4H3
• InChIKey: STJAIDPIAUZONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54940504
• LogD (pH = 7.4): 2.2810311
• Log P: 2.8298345
• 摩尔折射率: 92.0899 cm^3
• 极化性: 35.284294 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.51
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3