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

• ChemBase编号: 473906
• 分子式: C15H14Cl2N4O2
• 平均质量: 353.20326
• 单一同位素质量: 352.04938107
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)n(ncc1Cl)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C15H14Cl2N4O2/c1-19-14(12(17)8-18-19)15(23)20-5-6-21(13(22)9-20)11-4-2-3-10(16)7-11/h2-4,7-8H,5-6,9H2,1H3
• InChIKey: FIOBUIUYLACOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.287041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4320132
• LogD (pH = 7.4): 1.4320151
• Log P: 1.4320151
• 摩尔折射率: 98.8291 cm^3
• 极化性: 33.083103 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2