4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 332053
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n1(nc(c(c1)CN1CC(=O)NCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCNC(=O)C1)c1ccccc1C
• InChI: InChI=1S/C22H23FN4O2/c1-15-5-3-4-6-19(15)27-13-17(12-26-10-9-24-21(28)14-26)22(25-27)16-7-8-20(29-2)18(23)11-16/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,24,28)
• InChIKey: AXSJKXLQLZNYCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.302664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7065802
• LogD (pH = 7.4): 3.2415016
• Log P: 3.2551806
• 摩尔折射率: 110.2819 cm^3
• 极化性: 43.49314 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4