2-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)piperazine

• ChemBase编号: 495217
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(cn(nc1)C)CN1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H24N4/c1-14-4-6-17(7-5-14)21-9-8-20(15(2)11-21)13-16-10-18-19(3)12-16/h4-7,10,12,15H,8-9,11,13H2,1-3H3
• InChIKey: VKJKNJZNSFTXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-4-(4-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperazine
• 别名: 2-methyl-4-(4-methylphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84950846
• LogD (pH = 7.4): 2.548748
• Log P: 3.0107388
• 摩尔折射率: 99.5127 cm^3
• 极化性: 33.253334 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.15
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3