4-(3-ethyl-1H-pyrazole-5-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 737054
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C17H20N4O3/c1-3-12-10-13(19-18-12)17(23)20-8-9-21(16(22)11-20)14-6-4-5-7-15(14)24-2/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: DEUBDQGFMORQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1H-pyrazole-5-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-ethyl-2H-pyrazole-3-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.774542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77433515
• LogD (pH = 7.4): 0.77269816
• Log P: 0.77448446
• 摩尔折射率: 89.6851 cm^3
• 极化性: 33.565582 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4