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

• ChemBase编号: 664657
• 分子式: C21H30N4O5S2
• 平均质量: 482.6167
• 单一同位素质量: 482.16576208
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1n(nc(c1)CCC)C)CC2)C(=O)OC
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C21H30N4O5S2/c1-6-9-14-12-16(23(4)22-14)19(26)24-11-10-15-17(13-24)31-21(18(15)20(27)30-5)32(28,29)25(7-2)8-3/h12H,6-11,13H2,1-5H3
• InChIKey: VZESNMFYTFDNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(2-methyl-5-propylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5092003
• LogD (pH = 7.4): 2.5092878
• Log P: 2.5092888
• 摩尔折射率: 134.9759 cm^3
• 极化性: 47.47265 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.42
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3