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

• ChemBase编号: 675711
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N7O/c1-16-5-3-4-6-17(16)13-27-14-18(22-23-27)20(28)26-11-9-25(10-12-26)15-19-21-7-8-24(19)2/h3-8,14H,9-13,15H2,1-2H3
• InChIKey: LIRPFRKCGVWQQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1038707
• LogD (pH = 7.4): 1.672367
• Log P: 1.6919324
• 摩尔折射率: 119.3132 cm^3
• 极化性: 40.404335 Å^3
• 极化表面积: 72.08 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: 7
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.33
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5