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

• ChemBase编号: 376710
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C22H25N3O3/c1-4-27-21(26)16-24(2)14-18-15-25(3)23-22(18)17-10-12-20(13-11-17)28-19-8-6-5-7-9-19/h5-13,15H,4,14,16H2,1-3H3
• InChIKey: KLBYQTHKSQRTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0187802
• LogD (pH = 7.4): 3.8254688
• Log P: 3.856551
• 摩尔折射率: 120.1114 cm^3
• 极化性: 43.523132 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: 4.57
• LOG S: -4.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7