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

• ChemBase编号: 397653
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-17-13-22(14-18(2)23-17)26-11-9-25(10-12-26)15-20-16-27(24-19(20)3)21-7-5-4-6-8-21/h4-8,13-14,16H,9-12,15H2,1-3H3
• InChIKey: ZGCBQAWIYXOCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8601281
• LogD (pH = 7.4): 1.0175058
• Log P: 2.915139
• 摩尔折射率: 111.1286 cm^3
• 极化性: 42.565742 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: 3.59
• LOG S: -3.89
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4