4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 721275
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-16-11-17(21(3)20-16)19(25)23-10-9-22(18(24)13-23)12-15-7-5-14(2)6-8-15/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: JPAPFJHZZKGODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-ethyl-2-methylpyrazole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6356751
• LogD (pH = 7.4): 1.6357666
• Log P: 1.6357678
• 摩尔折射率: 108.3141 cm^3
• 极化性: 36.39218 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: 0.33
• LOG S: -3.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4