ethyl 4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 835345
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H26N4O3/c1-3-29-22(27)26-10-8-25(9-11-26)15-19-14-23-24-21(19)18-5-4-17-13-20(28-2)7-6-16(17)12-18/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,23,24)
• InChIKey: BADHXQNSZAGBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.460045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7964444
• LogD (pH = 7.4): 3.0324686
• Log P: 3.1338208
• 摩尔折射率: 112.6592 cm^3
• 极化性: 45.553032 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.11
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3