1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 731946
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H28N4/c1-4-8-24-16-20(18(3)21-24)15-23-11-9-22(10-12-23)14-19-7-5-6-17(2)13-19/h4-7,13,16H,1,8-12,14-15H2,2-3H3
• InChIKey: ATNPUYMENKNNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6755596
• LogD (pH = 7.4): 2.450095
• Log P: 3.2901368
• 摩尔折射率: 112.9622 cm^3
• 极化性: 38.949146 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6