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

• ChemBase编号: 532642
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)c2cn(nc2)C)CC(=O)N(CC1CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1cnn(c1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-3-4-5-17-12-23(16-8-6-15(20)7-9-16)18(25)13-24(17)19(26)14-10-21-22(2)11-14/h6-11,17H,3-5,12-13H2,1-2H3
• InChIKey: SDJNAGWZCCWYIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279598
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7361903
• LogD (pH = 7.4): 2.736204
• Log P: 2.7362041
• 摩尔折射率: 112.2916 cm^3
• 极化性: 38.427143 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: 2.45
• LOG S: -4.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5