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

• ChemBase编号: 828359
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CN(C(=O)c2cn(nc2)C)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(C(CN1c1ccccc1c1ccccc1)C)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C22H22N4O2/c1-16-13-26(20-11-7-6-10-19(20)17-8-4-3-5-9-17)21(27)15-25(16)22(28)18-12-23-24(2)14-18/h3-12,14,16H,13,15H2,1-2H3
• InChIKey: HNMYFTRNZHGJJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267063
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3677113
• LogD (pH = 7.4): 2.367725
• Log P: 2.3677251
• 摩尔折射率: 118.897 cm^3
• 极化性: 41.95397 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.78
• LOG S: -3.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3