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

• ChemBase编号: 315908
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H24FN5O/c1-16-6-5-9-21(17(16)2)26-10-12-27(13-11-26)22(29)20-15-28(25-24-20)14-18-7-3-4-8-19(18)23/h3-9,15H,10-14H2,1-2H3
• InChIKey: HQYNYFJPJAHKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[1-(2-fluorobenzyl)-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): 4.328016
• LogD (pH = 7.4): 4.3362246
• Log P: 4.3363304
• 摩尔折射率: 123.2782 cm^3
• 极化性: 41.029827 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -5.11
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4