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

• ChemBase编号: 849779
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C21H30N4O3/c1-2-28-21(27)20-18(14-22-23-20)15-24-11-12-25(19(16-24)9-13-26)10-8-17-6-4-3-5-7-17/h3-7,14,19,26H,2,8-13,15-16H2,1H3,(H,22,23)
• InChIKey: WAVMWDWKOQHUHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.975623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70193
• LogD (pH = 7.4): 1.0657367
• Log P: 1.9242797
• 摩尔折射率: 110.9356 cm^3
• 极化性: 42.44583 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -2.4
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8