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

• ChemBase编号: 353899
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: N1(C(=O)CN(C(=O)Cn2nccc2C)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)Cn1nccc1C
• InChI: InChI=1S/C17H19ClN4O2/c1-12-6-7-19-22(12)11-17(24)20-10-16(23)21(9-13(20)2)15-5-3-4-14(18)8-15/h3-8,13H,9-11H2,1-2H3
• InChIKey: SVSJPWKHBPOVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286073
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3441833
• LogD (pH = 7.4): 1.344502
• Log P: 1.344506
• 摩尔折射率: 102.5437 cm^3
• 极化性: 34.969433 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: 2.39
• LOG S: -3.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3