ethyl 1-(2-methylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 339132
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ncc1C(=O)OCC)c1c(C)cccc1)CN1CCN(CC1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)C)c1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-4-25-19(24)16-13-20-23(17-8-6-5-7-15(17)2)18(16)14-22-11-9-21(3)10-12-22/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: HGRSOORJXAGHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2-methylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(2-methylphenyl)-5-[(4-methyl-1-piperazinyl)methyl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35695943
• LogD (pH = 7.4): 2.0894773
• Log P: 2.641288
• 摩尔折射率: 100.7051 cm^3
• 极化性: 38.81107 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -1.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4