5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 345026
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-17-6-5-7-18(14-17)16-24-10-12-25(13-11-24)22(28)20-15-21(27)26(23-20)19-8-3-2-4-9-19/h2-9,14-15,23H,10-13,16H2,1H3
• InChIKey: GAFXSILKHKWYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.008529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8158899
• LogD (pH = 7.4): 1.126102
• Log P: 0.9124062
• 摩尔折射率: 120.9407 cm^3
• 极化性: 41.62361 Å^3
• 极化表面积: 55.89 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: 2.12
• LOG S: -3.75
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 4