ethyl 2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 528697
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: n1(nc(c(c1)CN(CC(=O)OCC)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)CN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C
• InChI: InChI=1S/C23H26FN3O3/c1-5-30-22(28)15-26(3)13-18-14-27(20-9-7-6-8-16(20)2)25-23(18)17-10-11-21(29-4)19(24)12-17/h6-12,14H,5,13,15H2,1-4H3
• InChIKey: PSNPVEVUIUGWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7114928
• LogD (pH = 7.4): 4.4844403
• Log P: 4.5126743
• 摩尔折射率: 115.0497 cm^3
• 极化性: 45.62005 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.85
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6