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

• ChemBase编号: 641587
• 分子式: C22H24ClN5O
• 平均质量: 409.91186
• 单一同位素质量: 409.16693809
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H24ClN5O/c1-17-4-2-3-5-19(17)15-26-10-12-27(13-11-26)22(29)21-16-28(25-24-21)14-18-6-8-20(23)9-7-18/h2-9,16H,10-15H2,1H3
• InChIKey: CMUOHYNKOKKFDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6555355
• LogD (pH = 7.4): 3.9855635
• Log P: 4.1176047
• 摩尔折射率: 126.9395 cm^3
• 极化性: 43.682533 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.11
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5