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

• ChemBase编号: 847709
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2ccc(cc2)Cl)n(ncc1)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1ccnn1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-3-4-5-16-12-23(15-8-6-14(20)7-9-15)18(25)13-24(16)19(26)17-10-11-21-22(17)2/h6-11,16H,3-5,12-13H2,1-2H3
• InChIKey: YYANERHMVXGMJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278102
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6561906
• LogD (pH = 7.4): 2.656205
• Log P: 2.6562052
• 摩尔折射率: 112.1691 cm^3
• 极化性: 38.428726 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5