1-(3-chlorophenyl)-5-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one

• ChemBase编号: 658131
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCc1c[nH]nc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H21ClN4O2/c1-13-11-23(16-6-3-5-15(19)8-16)18(25)12-22(13)17(24)7-2-4-14-9-20-21-10-14/h3,5-6,8-10,13H,2,4,7,11-12H2,1H3,(H,20,21)
• InChIKey: IWEDLAVVEKEUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.070027
• LogD (pH = 7.4): 2.0701692
• Log P: 2.0701709
• 摩尔折射率: 96.603 cm^3
• 极化性: 36.878593 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5