ethyl 5-{[(1-benzylpiperidin-4-yl)amino]methyl}-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 417290
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(cnn1c1ccc(cc1)C)C(=O)OCC)CNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C26H32N4O2/c1-3-32-26(31)24-17-28-30(23-11-9-20(2)10-12-23)25(24)18-27-22-13-15-29(16-14-22)19-21-7-5-4-6-8-21/h4-12,17,22,27H,3,13-16,18-19H2,1-2H3
• InChIKey: NGGNGEUIPKMFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(1-benzylpiperidin-4-yl)amino]methyl}-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(1-benzylpiperidin-4-yl)amino]methyl}-1-(4-methylphenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(1-benzyl-4-piperidinyl)amino]methyl}-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09094927
• LogD (pH = 7.4): 2.2877808
• Log P: 4.1624
• 摩尔折射率: 129.424 cm^3
• 极化性: 50.26742 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7