methyl 2-(ethylsulfamoyl)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 852726
• 分子式: C21H23FN4O4S2
• 平均质量: 478.5601232
• 单一同位素质量: 478.11447546
• SMILES: c1(c(c2c(s1)CN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O4S2/c1-3-24-32(28,29)21-18(20(27)30-2)16-8-9-26(12-17(16)31-21)11-14-10-23-25-19(14)13-4-6-15(22)7-5-13/h4-7,10,24H,3,8-9,11-12H2,1-2H3,(H,23,25)
• InChIKey: JDUKPEDHYOKWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7212634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.846839
• LogD (pH = 7.4): 3.2634895
• Log P: 3.322958
• 摩尔折射率: 121.0692 cm^3
• 极化性: 47.558773 Å^3
• 极化表面积: 104.39 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: 7
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.73
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5