1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 625136
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(cn(nc1)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H24N4/c1-15-4-3-5-16(10-15)13-20-6-8-21(9-7-20)14-17-11-18-19(2)12-17/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: WGESDOTYIHVVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[(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): -0.17069486
• LogD (pH = 7.4): 1.6031753
• Log P: 2.4275167
• 摩尔折射率: 99.208 cm^3
• 极化性: 33.64737 Å^3
• 极化表面积: 24.3 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: 0.86
• LOG S: -1.0
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4