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

• ChemBase编号: 687857
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(nnc1)CN1CCN(c2c(c(ccc2)C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cnnc1CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H27N5O/c1-17-7-6-9-19(18(17)2)26-13-11-25(12-14-26)15-22-24-23-16-27(22)20-8-4-5-10-21(20)28-3/h4-10,16H,11-15H2,1-3H3
• InChIKey: SQJPZTXQQXABTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8256261
• LogD (pH = 7.4): 3.3832185
• Log P: 3.3979332
• 摩尔折射率: 125.1865 cm^3
• 极化性: 43.33605 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• 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