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

• ChemBase编号: 318213
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)Cc1ccccc1C#N)C
• InChI: InChI=1S/C20H25N5/c1-3-8-25-16-20(17(2)22-25)15-24-11-9-23(10-12-24)14-19-7-5-4-6-18(19)13-21/h3-7,16H,1,8-12,14-15H2,2H3
• InChIKey: NWNRZDNMQHHSCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7098595
• LogD (pH = 7.4): 2.3171058
• Log P: 2.6328115
• 摩尔折射率: 113.6426 cm^3
• 极化性: 38.99168 Å^3
• 极化表面积: 48.09 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.34
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 6