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

• ChemBase编号: 324729
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(C(=O)NCC1)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCNC(=O)C1C)c1ccccc1C
• InChI: InChI=1S/C23H25FN4O2/c1-15-6-4-5-7-20(15)28-14-18(13-27-11-10-25-23(29)16(27)2)22(26-28)17-8-9-21(30-3)19(24)12-17/h4-9,12,14,16H,10-11,13H2,1-3H3,(H,25,29)
• InChIKey: KGKLJWZGKWLGLT-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-methylpiperazin-2-one
• IUPAC传统名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-3-methylpiperazin-2-one
• 别名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.316014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0710936
• LogD (pH = 7.4): 3.7991226
• Log P: 3.8239448
• 摩尔折射率: 114.7758 cm^3
• 极化性: 45.33603 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5