1-butyl-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 486201
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-6-7-19-8-9-20(11-15(19)21)16(22)14-10-13(12(2)3)17-18(14)4/h10,12H,5-9,11H2,1-4H3
• InChIKey: JYXIZQOEPQKYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.44975
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2646859
• LogD (pH = 7.4): 1.2647578
• Log P: 1.2647586
• 摩尔折射率: 97.1084 cm^3
• 极化性: 32.418407 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: 0.05
• LOG S: -2.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5