1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 425611
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H25N5/c1-17-14-18(2)20(21(15-17)26-9-3-6-23-26)16-24-10-12-25(13-11-24)19-4-7-22-8-5-19/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: MNWMIYPOPAXZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016694196
• LogD (pH = 7.4): 1.9322572
• Log P: 3.547871
• 摩尔折射率: 107.4365 cm^3
• 极化性: 40.801117 Å^3
• 极化表面积: 37.19 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: 3.37
• LOG S: -3.6
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4