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

• ChemBase编号: 757154
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(c(nnc1)CN1CCN(c2c(c(ccc2)C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H27N5/c1-17-6-4-8-20(14-17)27-16-23-24-22(27)15-25-10-12-26(13-11-25)21-9-5-7-18(2)19(21)3/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: HTMIWUALWLYSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-{[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-{[4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl}piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[4-(3-methylphenyl)-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): 3.305588
• LogD (pH = 7.4): 4.043507
• Log P: 4.069026
• 摩尔折射率: 123.7645 cm^3
• 极化性: 42.60118 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: 4.9
• LOG S: -5.01
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4