1-(4-methylphenyl)-4-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 680729
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-5-7-17(8-6-13)22-10-9-21(11-19(22)25)18(24)12-23-16(4)14(2)15(3)20-23/h5-8H,9-12H2,1-4H3
• InChIKey: KRPXDVPFCSHUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(trimethylpyrazol-1-yl)acetyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4798514
• LogD (pH = 7.4): 1.4820709
• Log P: 1.4820993
• 摩尔折射率: 107.994 cm^3
• 极化性: 36.51366 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3