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

• ChemBase编号: 456617
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)Cn2nc(cc2)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-14-3-5-16(6-4-14)11-20-9-10-21(12-17(20)23)18(24)13-22-8-7-15(2)19-22/h3-8H,9-13H2,1-2H3
• InChIKey: UZQISRXWKZHWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414703
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83474565
• LogD (pH = 7.4): 0.8356201
• Log P: 0.83563125
• 摩尔折射率: 102.6381 cm^3
• 极化性: 34.839596 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4