ethyl 1-(2,4-dimethylphenyl)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 335644
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(ncc1C(=O)OCC)c1c(cc(cc1)C)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(cnn1c1ccc(cc1C)C)C(=O)OCC
• InChI: InChI=1S/C21H30N4O3/c1-4-28-21(27)18-14-22-25(19-6-5-16(2)13-17(19)3)20(18)15-24-9-7-23(8-10-24)11-12-26/h5-6,13-14,26H,4,7-12,15H2,1-3H3
• InChIKey: PHUASNAQBYNLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,4-dimethylphenyl)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,4-dimethylphenyl)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(2,4-dimethylphenyl)-5-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34123707
• LogD (pH = 7.4): 2.0282974
• Log P: 2.4646075
• 摩尔折射率: 112.0386 cm^3
• 极化性: 43.031002 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.47
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6