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

• ChemBase编号: 697843
• 分子式: C22H24ClN5O
• 平均质量: 409.91186
• 单一同位素质量: 409.16693809
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C22H24ClN5O/c1-17-5-2-3-7-19(17)15-28-16-21(24-25-28)22(29)27-11-9-26(10-12-27)14-18-6-4-8-20(23)13-18/h2-8,13,16H,9-12,14-15H2,1H3
• InChIKey: WVHQLEGTIBEQJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.607322
• LogD (pH = 7.4): 4.1055293
• Log P: 4.1176047
• 摩尔折射率: 126.9395 cm^3
• 极化性: 43.68374 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: -3.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5