4-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 773716
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H21N5O2/c1-12-5-3-4-6-14(12)21-8-7-20(10-17(21)24)16(23)11-22-15(18)9-13(2)19-22/h3-6,9H,7-8,10-11,18H2,1-2H3
• InChIKey: RCKQULBZRDKQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.299327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.006635458
• LogD (pH = 7.4): 0.02918642
• Log P: 0.029481644
• 摩尔折射率: 101.7568 cm^3
• 极化性: 34.138584 Å^3
• 极化表面积: 84.46 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: 1
• Log P: 1.02
• LOG S: -2.46
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3