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

• ChemBase编号: 419590
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N5O3/c1-17-5-3-4-6-19(17)15-28-16-21(24-25-28)23(30)27-13-11-26(12-14-27)22(29)18-7-9-20(31-2)10-8-18/h3-10,16H,11-15H2,1-2H3
• InChIKey: SQHAUYKHZFKKGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7124841
• LogD (pH = 7.4): 2.7124844
• Log P: 2.7124844
• 摩尔折射率: 128.927 cm^3
• 极化性: 43.82406 Å^3
• 极化表面积: 80.56 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: 2.16
• LOG S: -3.65
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4