4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 610040
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CC(=O)N(c3cc(OC)ccc3)C(C2)C)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H26N4O3/c1-16-11-17(2)28(25-16)21-9-5-7-19(12-21)24(30)26-14-18(3)27(23(29)15-26)20-8-6-10-22(13-20)31-4/h5-13,18H,14-15H2,1-4H3
• InChIKey: HPFHSBOHDSYOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.264351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5504045
• LogD (pH = 7.4): 2.5517018
• Log P: 2.5517182
• 摩尔折射率: 119.4235 cm^3
• 极化性: 45.547897 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.07
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3