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

• ChemBase编号: 861350
• 分子式: C18H24N4O5S2
• 平均质量: 440.53696
• 单一同位素质量: 440.11881189
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC)CC)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H24N4O5S2/c1-5-22(6-2)29(25,26)18-15(17(24)27-4)12-8-10-21(11-14(12)28-18)16(23)13-7-9-19-20(13)3/h7,9H,5-6,8,10-11H2,1-4H3
• InChIKey: SKKSNIYGTBKOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(1-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(1-methyl-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): 1.2327994
• LogD (pH = 7.4): 1.232814
• Log P: 1.2328142
• 摩尔折射率: 121.1565 cm^3
• 极化性: 42.072945 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: 1.66
• LOG S: -3.0
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3