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

• ChemBase编号: 535253
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)CN(C(=O)c2n[nH]cc2)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(C(CN1c1ccccc1c1ccccc1)C)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C21H20N4O2/c1-15-13-25(20(26)14-24(15)21(27)18-11-12-22-23-18)19-10-6-5-9-17(19)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,22,23)
• InChIKey: FXGHQOBZTSGDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2545185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.62989
• LogD (pH = 7.4): 2.629297
• Log P: 2.6298993
• 摩尔折射率: 103.309 cm^3
• 极化性: 40.196316 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: 1.31
• LOG S: -2.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3