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

• ChemBase编号: 449907
• 分子式: C18H24N4O5S2
• 平均质量: 440.53696
• 单一同位素质量: 440.11881189
• SMILES: c1(c(c2c(s1)CN(C(=O)c1n(nc(c1)C)CC)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C18H24N4O5S2/c1-5-19-29(25,26)18-15(17(24)27-4)12-7-8-21(10-14(12)28-18)16(23)13-9-11(3)20-22(13)6-2/h9,19H,5-8,10H2,1-4H3
• InChIKey: LNBKVFCJVOFWIM-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-(ethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-(ethylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-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: 7.667895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1377926
• LogD (pH = 7.4): 0.97902364
• Log P: 1.1405083
• 摩尔折射率: 120.8513 cm^3
• 极化性: 41.997643 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: 8
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.67
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 3