1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine

• ChemBase编号: 479540
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H25N5/c1-16-6-7-18(13-17(16)2)21-19(14-23-24-21)15-25-9-11-26(12-10-25)20-5-3-4-8-22-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,23,24)
• InChIKey: IJGWBLPQNWAUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.508236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.034674
• LogD (pH = 7.4): 3.9063728
• Log P: 4.3937697
• 摩尔折射率: 107.8399 cm^3
• 极化性: 41.504677 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.21
• LOG S: -4.42
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4