3-butyl-1-methyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 791666
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)n(nc(c1)CCC)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(nn1C)CCC
• InChI: InChI=1S/C17H28N4O2/c1-5-7-9-14-16(22)19(3)10-11-21(14)17(23)15-12-13(8-6-2)18-20(15)4/h12,14H,5-11H2,1-4H3
• InChIKey: ZTHWZNXSOLTPPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.087114
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8227785
• LogD (pH = 7.4): 1.8228649
• Log P: 1.822866
• 摩尔折射率: 101.4812 cm^3
• 极化性: 34.254375 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.16
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6