methyl 6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 752249
• 分子式: C22H23ClN2O5S2
• 平均质量: 495.01142
• 单一同位素质量: 494.07369153
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)C1(CC1)c1ccc(cc1)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN2O5S2/c1-30-19(26)18-16-8-11-25(12-17(16)31-20(18)32(28,29)24-15-6-7-15)21(27)22(9-10-22)13-2-4-14(23)5-3-13/h2-5,15,24H,6-12H2,1H3
• InChIKey: PEPXKCUNUSDLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-(cyclopropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-(cyclopropylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-2-[(cyclopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.656926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6300397
• LogD (pH = 7.4): 3.4679947
• Log P: 3.6327102
• 摩尔折射率: 121.3224 cm^3
• 极化性: 47.758835 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.25
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5