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

• ChemBase编号: 479394
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-25-19(24)23-9-7-22(8-10-23)13-17-12-20-21-18(17)16-6-5-14(2)15(3)11-16/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,20,21)
• InChIKey: PNODSPGPACEOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0138533
• LogD (pH = 7.4): 3.2323198
• Log P: 3.3288581
• 摩尔折射率: 99.8282 cm^3
• 极化性: 39.04231 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: 4.0
• LOG S: -3.97
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3