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

• ChemBase编号: 791797
• 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(CC2C)c2cc(c3ccccc3)ccc2)[nH]nc(c1)C
• Canonical SMILES: O=C1CN(C(CN1c1cccc(c1)c1ccccc1)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C22H22N4O2/c1-15-11-20(24-23-15)22(28)25-14-21(27)26(13-16(25)2)19-10-6-9-18(12-19)17-7-4-3-5-8-17/h3-12,16H,13-14H2,1-2H3,(H,23,24)
• InChIKey: JHGQJSBYJRHUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.833622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2952394
• LogD (pH = 7.4): 2.2938602
• Log P: 2.2954202
• 摩尔折射率: 108.15 cm^3
• 极化性: 41.95359 Å^3
• 极化表面积: 69.3 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: 1.77
• LOG S: -3.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3