methyl 6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 346918
• 分子式: C22H24N4O5S2
• 平均质量: 488.57976
• 单一同位素质量: 488.11881189
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)c1n(nc(c1)C)CC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C22H24N4O5S2/c1-4-26-17(12-14(2)23-26)20(27)25-11-10-16-18(13-25)32-22(19(16)21(28)31-3)33(29,30)24-15-8-6-5-7-9-15/h5-9,12,24H,4,10-11,13H2,1-3H3
• InChIKey: AYIXWANXYXWQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.6929293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2569873
• LogD (pH = 7.4): 1.5592394
• Log P: 2.4416587
• 摩尔折射率: 135.8803 cm^3
• 极化性: 47.834366 Å^3
• 极化表面积: 110.6 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: 7
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.32
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4