ethyl 4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 724846
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C20H28N4O3/c1-2-27-20(26)19-17(12-21-22-19)14-23-9-10-24(18(15-23)8-11-25)13-16-6-4-3-5-7-16/h3-7,12,18,25H,2,8-11,13-15H2,1H3,(H,21,22)
• InChIKey: AXGGWCDZWZJVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[4-benzyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77055246
• LogD (pH = 7.4): 0.99890226
• Log P: 1.6720304
• 摩尔折射率: 106.1806 cm^3
• 极化性: 40.679405 Å^3
• 极化表面积: 81.69 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: 2
• Log P: 2.78
• LOG S: -1.89
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7