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

• ChemBase编号: 501062
• 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(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C21H30N4O3/c1-3-28-21(27)20-18(12-22-23-20)14-24-9-10-25(19(15-24)8-11-26)13-17-6-4-16(2)5-7-17/h4-7,12,19,26H,3,8-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: QQWHYVQCYRVMQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22680841
• LogD (pH = 7.4): 1.5402364
• Log P: 2.1890087
• 摩尔折射率: 111.2218 cm^3
• 极化性: 42.442776 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: 3.28
• LOG S: -2.44
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7