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

• ChemBase编号: 678657
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C19H32N4O3/c1-2-26-19(25)18-15(12-20-21-18)13-22-9-10-23(17(14-22)8-11-24)16-6-4-3-5-7-16/h12,16-17,24H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: IJJJAEGTJWZCDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.034109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4472656
• LogD (pH = 7.4): 0.04230112
• Log P: 1.4622073
• 摩尔折射率: 102.5822 cm^3
• 极化性: 39.575184 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -1.99
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6