1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(2-ethoxyphenyl)piperazine

• ChemBase编号: 518103
• 分子式: C22H23ClFN5O2
• 平均质量: 443.9017232
• 单一同位素质量: 443.1524309
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C22H23ClFN5O2/c1-2-31-21-6-4-3-5-20(21)27-9-11-28(12-10-27)22(30)19-15-29(26-25-19)14-16-7-8-17(24)13-18(16)23/h3-8,13,15H,2,9-12,14H2,1H3
• InChIKey: SKICBPQINZLJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(2-ethoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(2-ethoxyphenyl)piperazine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-ethoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1124506
• LogD (pH = 7.4): 4.112666
• Log P: 4.112669
• 摩尔折射率: 129.2124 cm^3
• 极化性: 43.801254 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.61
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4