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

• ChemBase编号: 648835
• 分子式: C22H24N4O5S2
• 平均质量: 488.57976
• 单一同位素质量: 488.11881189
• SMILES: c1(c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)C)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H24N4O5S2/c1-14-4-6-15(7-5-14)12-24-33(29,30)22-19(21(28)31-3)16-9-11-26(13-18(16)32-22)20(27)17-8-10-23-25(17)2/h4-8,10,24H,9,11-13H2,1-3H3
• InChIKey: SDPJJQJAOSHRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-methyl-1H-pyrazole-5-carbonyl)-2-{[(4-methylphenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(4-methylphenyl)methyl]sulfamoyl}-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-methylbenzyl)amino]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

• Acid pKa: 7.652758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5307057
• LogD (pH = 7.4): 2.3674598
• Log P: 2.5334167
• 摩尔折射率: 136.4164 cm^3
• 极化性: 47.840263 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: 3.01
• LOG S: -5.56
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5