1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 319832
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1nn(cc1CN1CCN(CC1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-18-20(17-26(23-18)21-7-3-2-4-8-21)16-25-12-10-24(11-13-25)15-19-6-5-9-22-14-19/h2-9,14,17H,10-13,15-16H2,1H3
• InChIKey: CXDMLZOKHAKBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 106.0597 cm^3
• 极化性: 41.27857 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33759618
• LogD (pH = 7.4): 2.0345657
• Log P: 2.4857516