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

• ChemBase编号: 389367
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n(cnn1)C)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)Cc1nncn1C
• InChI: InChI=1S/C16H23N5/c1-13-5-4-6-15(14(13)2)21-9-7-20(8-10-21)11-16-18-17-12-19(16)3/h4-6,12H,7-11H2,1-3H3
• InChIKey: VBRQKMYTYIRVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2831898
• LogD (pH = 7.4): 1.8809209
• Log P: 1.897646
• 摩尔折射率: 88.6264 cm^3
• 极化性: 32.291496 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.19
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3