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

• ChemBase编号: 719451
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)Cl)[nH]nc(c1)C
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-10-7-14(19-18-10)16(23)20-9-15(22)21(8-11(20)2)13-5-3-12(17)4-6-13/h3-7,11H,8-9H2,1-2H3,(H,18,19)
• InChIKey: JTUDKHVRUNNFLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.833622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2520589
• LogD (pH = 7.4): 1.2506795
• Log P: 1.2522396
• 摩尔折射率: 87.8186 cm^3
• 极化性: 32.931698 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2