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

• ChemBase编号: 776199
• 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(CC2)c2ccc(cc2)C)c(cn(n1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H17ClN4O2/c1-11-3-5-12(6-4-11)21-8-7-20(10-14(21)22)16(23)15-13(17)9-19(2)18-15/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: DLWQLQCRXNBAOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293095
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8072408
• LogD (pH = 7.4): 1.807241
• Log P: 1.807241
• 摩尔折射率: 98.816 cm^3
• 极化性: 32.906258 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: 0.83
• LOG S: -2.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2