ethyl 1-(4-fluorophenyl)-5-({[2-(4-sulfamoylphenyl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 432223
• 分子式: C21H23FN4O4S
• 平均质量: 446.4951232
• 单一同位素质量: 446.14240446
• SMILES: c1(c(n(nc1)c1ccc(cc1)F)CNCCc1ccc(S(=O)(=O)N)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCc1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O4S/c1-2-30-21(27)19-13-25-26(17-7-5-16(22)6-8-17)20(19)14-24-12-11-15-3-9-18(10-4-15)31(23,28)29/h3-10,13,24H,2,11-12,14H2,1H3,(H2,23,28,29)
• InChIKey: HADDKSKCERNWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluorophenyl)-5-({[2-(4-sulfamoylphenyl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-fluorophenyl)-5-({[2-(4-sulfamoylphenyl)ethyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 5-[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)methyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.405378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27166247
• LogD (pH = 7.4): 2.0009718
• Log P: 2.6595662
• 摩尔折射率: 116.061 cm^3
• 极化性: 45.209652 Å^3
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.7
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 8