1-(2,6-dimethylpyridin-4-yl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazine

• ChemBase编号: 736604
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(nccc1)c1cc(CN2CCN(c3cc(nc(c3)C)C)CC2)ccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H25N5/c1-17-13-21(14-18(2)23-17)25-11-9-24(10-12-25)16-19-5-3-6-20(15-19)26-8-4-7-22-26/h3-8,13-15H,9-12,16H2,1-2H3
• InChIKey: ZCSQDHTUKIRKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(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): -1.4581102
• LogD (pH = 7.4): 0.5831873
• Log P: 2.783769
• 摩尔折射率: 106.5371 cm^3
• 极化性: 40.801918 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: 3.13
• LOG S: -3.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4