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

• ChemBase编号: 739044
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-24-14-18(22(23-24)17-7-4-3-5-8-17)15-25-11-12-26(21(27)16-25)19-9-6-10-20(13-19)28-2/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: LOAZTXQZWQXLDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.52779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1598833
• LogD (pH = 7.4): 2.8034585
• Log P: 2.8227334
• 摩尔折射率: 120.2403 cm^3
• 极化性: 43.172264 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: 2.55
• LOG S: -4.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5