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

• ChemBase编号: 548498
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(Cc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC)C
• InChI: InChI=1S/C22H24FN3O3/c1-4-29-21(27)15-25(2)13-17-14-26(19-8-10-20(28-3)11-9-19)24-22(17)16-6-5-7-18(23)12-16/h5-12,14H,4,13,15H2,1-3H3
• InChIKey: VRILHIVKJBEYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-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): 3.1981387
• LogD (pH = 7.4): 3.971024
• Log P: 3.9992528
• 摩尔折射率: 110.0085 cm^3
• 极化性: 43.854862 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: 4.82
• LOG S: -4.72
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6