4-(3-ethyl-1H-pyrazole-4-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 592766
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)c2c(n[nH]c2)CC)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C15H24N4O2/c1-5-13-12(8-16-17-13)15(21)19-7-6-18(9-10(2)3)14(20)11(19)4/h8,10-11H,5-7,9H2,1-4H3,(H,16,17)
• InChIKey: QDKRYNURZSZFRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.455564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.167106
• LogD (pH = 7.4): 1.1672237
• Log P: 1.1672635
• 摩尔折射率: 81.8049 cm^3
• 极化性: 30.661081 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4