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

• ChemBase编号: 694275
• 分子式: C19H26N4O5S2
• 平均质量: 454.56354
• 单一同位素质量: 454.13446195
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1n(nc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc(nn1C)C)CC
• InChI: InChI=1S/C19H26N4O5S2/c1-6-23(7-2)30(26,27)19-16(18(25)28-5)13-8-9-22(11-15(13)29-19)17(24)14-10-12(3)20-21(14)4/h10H,6-9,11H2,1-5H3
• InChIKey: APQQUPRXTXCFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(2,5-dimethylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(1,3-dimethyl-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): 1.364065
• LogD (pH = 7.4): 1.3641828
• Log P: 1.3641844
• 摩尔折射率: 125.748 cm^3
• 极化性: 43.821384 Å^3
• 极化表面积: 101.81 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: 8
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.21
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3