3-(4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 769849
• 分子式: C20H22ClN7O
• 平均质量: 411.88798
• 单一同位素质量: 411.15743604
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN7O/c1-14-11-22-15(2)19(23-14)26-7-9-27(10-8-26)20(29)18-13-28(25-24-18)12-16-5-3-4-6-17(16)21/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: PAMSUJJGCITRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1921186
• LogD (pH = 7.4): 2.1926763
• Log P: 2.1926835
• 摩尔折射率: 122.9669 cm^3
• 极化性: 41.48795 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.8
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4