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

• ChemBase编号: 516949
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(Cc1cn(nc1c1cccc(c1)OC)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O3/c1-4-28-21(26)16-24(2)14-18-15-25(19-10-6-5-7-11-19)23-22(18)17-9-8-12-20(13-17)27-3/h5-13,15H,4,14,16H2,1-3H3
• InChIKey: WFCWBNYEASYOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[3-(3-methoxyphenyl)-1-phenyl-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): 3.055368
• LogD (pH = 7.4): 3.8283172
• Log P: 3.856551
• 摩尔折射率: 109.7921 cm^3
• 极化性: 44.242195 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: 4.4
• LOG S: -4.34
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6