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

• ChemBase编号: 598843
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(cnn1)c1ccc(cc1)OC)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1cnnc1CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H27N5O/c1-17-5-4-6-21(18(17)2)26-13-11-25(12-14-26)15-22-24-23-16-27(22)19-7-9-20(28-3)10-8-19/h4-10,16H,11-15H2,1-3H3
• InChIKey: BASRCAZNGBDZCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.3979332
• 摩尔折射率: 125.1865 cm^3
• 极化性: 43.3287 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7157717
• LogD (pH = 7.4): 3.3775623

Provided by Chembridge

• Log P: 4.36
• LOG S: -4.67
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0