methyl 2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 474633
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: n1(nc(c(c1)CN(CC(=O)OC)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: COC(=O)CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C20H22FN3O2S/c1-13-9-16(14(2)27-13)20-15(10-23(3)12-19(25)26-4)11-24(22-20)18-8-6-5-7-17(18)21/h5-9,11H,10,12H2,1-4H3
• InChIKey: DNBVKSFKRLRTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: methyl 2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)acetate
• 别名: methyl N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0744953
• LogD (pH = 7.4): 4.8442993
• Log P: 4.8722796
• 摩尔折射率: 106.0151 cm^3
• 极化性: 41.68652 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6