1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 705936
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-17-5-2-3-7-19(17)15-27-16-20(23-24-27)21(28)26-11-9-25(10-12-26)14-18-6-4-8-22-13-18/h2-8,13,16H,9-12,14-15H2,1H3
• InChIKey: UNYALQXXWXQOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6211213
• LogD (pH = 7.4): 2.2759483
• Log P: 2.2958875
• 摩尔折射率: 119.9778 cm^3
• 极化性: 40.919044 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5