ethyl 4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 688951
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H22N4O4/c1-3-26-18(24)21-10-8-20(9-11-21)17(23)14-12-19-22(13-14)15-6-4-5-7-16(15)25-2/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: WGFMHLMHKUMPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2494934
• LogD (pH = 7.4): 1.2494984
• Log P: 1.2494985
• 摩尔折射率: 96.4482 cm^3
• 极化性: 36.863934 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.7
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5