ethyl 4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 558547
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-27-21(26)25-12-10-24(11-13-25)15-17-14-22-23-20(17)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,14H,2,10-13,15H2,1H3,(H,22,23)
• InChIKey: JZYQOHPZVLRILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.3945675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8373739
• LogD (pH = 7.4): 3.1616218
• Log P: 3.291492
• 摩尔折射率: 106.196 cm^3
• 极化性: 43.066254 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.18
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3