1-[(3-methylpyridin-2-yl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine

• ChemBase编号: 475289
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(nccc1)c1ccc(CN2CCN(Cc3ncccc3C)CC2)cc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H25N5/c1-18-4-2-9-22-21(18)17-25-14-12-24(13-15-25)16-19-5-7-20(8-6-19)26-11-3-10-23-26/h2-11H,12-17H2,1H3
• InChIKey: IJVSEDGTOBUVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazine
• 别名: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(1H-pyrazol-1-yl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50284743
• LogD (pH = 7.4): 2.2900944
• Log P: 2.9492745
• 摩尔折射率: 105.9872 cm^3
• 极化性: 41.282345 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.55
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5