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

• ChemBase编号: 470129
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-3-22-12(2)10-14(19-22)17(24)20-8-9-21(16(23)11-20)15-7-5-4-6-13(15)18/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: XSYWAEJWLDEWMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258431
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8501853
• LogD (pH = 7.4): 1.8501889
• Log P: 1.8501889
• 摩尔折射率: 103.6731 cm^3
• 极化性: 34.70523 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3