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

• ChemBase编号: 711862
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCNC(=O)C1(C)C)c1ccccc1C
• InChI: InChI=1S/C24H27FN4O2/c1-16-7-5-6-8-20(16)29-15-18(14-28-12-11-26-23(30)24(28,2)3)22(27-29)17-9-10-21(31-4)19(25)13-17/h5-10,13,15H,11-12,14H2,1-4H3,(H,26,30)
• InChIKey: ATXCXRBOPRKBPS-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}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.324784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2663727
• LogD (pH = 7.4): 4.211017
• Log P: 4.256711
• 摩尔折射率: 119.4891 cm^3
• 极化性: 47.17921 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: 4.96
• LOG S: -3.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4