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

• ChemBase编号: 560887
• 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)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H24N4O5S2/c1-25-17(9-11-23-25)20(27)26-13-10-16-18(14-26)32-22(19(16)21(28)31-2)33(29,30)24-12-8-15-6-4-3-5-7-15/h3-7,9,11,24H,8,10,12-14H2,1-2H3
• InChIKey: AIYUSMVUOVYISC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3060262
• LogD (pH = 7.4): 2.146622
• Log P: 2.3086565
• 摩尔折射率: 136.1302 cm^3
• 极化性: 47.915977 Å^3
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.51
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 6