1-(4-chlorophenyl)-5-methyl-4-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 582397
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C17H19ClN4O3/c1-10-8-22(13-5-3-12(18)4-6-13)16(24)9-21(10)15(23)7-14-11(2)19-20-17(14)25/h3-6,10H,7-9H2,1-2H3,(H2,19,20,25)
• InChIKey: RFXWJWOMBRMPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-methyl-4-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-5-methyl-4-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]piperazin-2-one
• 别名: 1-(4-chlorophenyl)-5-methyl-4-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 104.4322 cm^3
• 极化性: 35.58435 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.918699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17942207
• LogD (pH = 7.4): 0.0738474
• Log P: 0.18097618