4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 754265
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-17-20(22(28)26(23(17)2)19-11-7-4-8-12-19)15-24-13-14-25(21(27)16-24)18-9-5-3-6-10-18/h3-12H,13-16H2,1-2H3
• InChIKey: VTIAHZHUKJKCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0363324
• LogD (pH = 7.4): 1.6307706
• Log P: 1.6473241
• 摩尔折射率: 109.7842 cm^3
• 极化性: 41.691284 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 1.94
• LOG S: -3.6
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 4