1-{[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(2,3-dimethylphenyl)piperazine

• ChemBase编号: 588517
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: c1(n(cnn1)c1ccc(cc1)Cl)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Clc1ccc(cc1)n1cnnc1CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C21H24ClN5/c1-16-4-3-5-20(17(16)2)26-12-10-25(11-13-26)14-21-24-23-15-27(21)19-8-6-18(22)7-9-19/h3-9,15H,10-14H2,1-2H3
• InChIKey: YHXXPSVYQHBCAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4831793
• LogD (pH = 7.4): 4.1396055
• Log P: 4.159649
• 摩尔折射率: 123.5281 cm^3
• 极化性: 42.65572 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 5.03
• LOG S: -5.27
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4