3-methyl-1-(2-methylpropyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 845061
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(C(=O)N(CC1)CC(C)C)C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)11-21-9-10-22(15(5)18(21)24)17(23)8-7-16-13(3)19-20(6)14(16)4/h12,15H,7-11H2,1-6H3
• InChIKey: OPKSZVWXCDZRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[3-(trimethylpyrazol-4-yl)propanoyl]piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.212179
• LogD (pH = 7.4): 1.2146673
• Log P: 1.2146991
• 摩尔折射率: 106.1961 cm^3
• 极化性: 36.21822 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: 1.66
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5