2-{[1-(2,5-dimethylphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine

• ChemBase编号: 614188
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(nc(n1)c1ccncc1)CC1N(CCN(C1)C)C)c1c(ccc(c1)C)C
• Canonical SMILES: CN1CCN(C(C1)Cc1nc(nn1c1cc(C)ccc1C)c1ccncc1)C
• InChI: InChI=1S/C22H28N6/c1-16-5-6-17(2)20(13-16)28-21(14-19-15-26(3)11-12-27(19)4)24-22(25-28)18-7-9-23-10-8-18/h5-10,13,19H,11-12,14-15H2,1-4H3
• InChIKey: WJYXYLVGOFVFNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.835639
• LogD (pH = 7.4): 2.6279397
• Log P: 3.6231177
• 摩尔折射率: 125.2198 cm^3
• 极化性: 44.610886 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4