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

• ChemBase编号: 733782
• 分子式: C21H24N4O4S2
• 平均质量: 460.56966
• 单一同位素质量: 460.12389727
• SMILES: c1(c(c2c(s1)CN(Cc1c(n[nH]c1)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H24N4O4S2/c1-3-23-31(27,28)21-18(20(26)29-2)16-9-10-25(13-17(16)30-21)12-15-11-22-24-19(15)14-7-5-4-6-8-14/h4-8,11,23H,3,9-10,12-13H2,1-2H3,(H,22,24)
• InChIKey: FDCWPOYFSYUZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-[(3-phenyl-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-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-[(3-phenyl-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: 7.7236733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6230323
• LogD (pH = 7.4): 3.1165493
• Log P: 3.1703572
• 摩尔折射率: 120.8528 cm^3
• 极化性: 47.849266 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: 3.11
• LOG S: -3.38
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5