1-(4-methoxyphenyl)-3-methyl-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 414479
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(=O)N(CCN(C1C)Cc1n(ncc1)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-17-22(27)25(18-8-10-21(28-2)11-9-18)15-14-24(17)16-20-12-13-23-26(20)19-6-4-3-5-7-19/h3-13,17H,14-16H2,1-2H3
• InChIKey: AUGKBBCSFYRXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[(2-phenylpyrazol-3-yl)methyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.565456
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6337178
• LogD (pH = 7.4): 2.9309058
• Log P: 2.9363816
• 摩尔折射率: 109.3058 cm^3
• 极化性: 42.563793 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5