4-(3-ethyl-1H-pyrazole-5-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 368183
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CC(=O)N(c3c(c4ccccc4)cccc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-2-17-14-19(24-23-17)22(28)25-12-13-26(21(27)15-25)20-11-7-6-10-18(20)16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,23,24)
• InChIKey: BYJVMEDDHQBBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.774544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5792317
• LogD (pH = 7.4): 2.5775948
• Log P: 2.579381
• 摩尔折射率: 108.3581 cm^3
• 极化性: 41.955833 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4