ethyl 5-[(4-formylpiperazin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 493648
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN1CCN(C=O)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)C=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N5O3S/c1-2-29-20(28)17-12-22-26(19(17)13-24-8-10-25(15-27)11-9-24)21-23-18(14-30-21)16-6-4-3-5-7-16/h3-7,12,14-15H,2,8-11,13H2,1H3
• InChIKey: XQSOQILQPHXGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-formylpiperazin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(4-formylpiperazin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-[(4-formyl-1-piperazinyl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6114206
• LogD (pH = 7.4): 2.6812143
• Log P: 2.682181
• 摩尔折射率: 114.8905 cm^3
• 极化性: 44.801163 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.01
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5