methyl 2-[(butan-2-yl)sulfamoyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 709635
• 分子式: C23H28N4O4S2
• 平均质量: 488.62282
• 单一同位素质量: 488.1551974
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(Cc1c(n[nH]c1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C23H28N4O4S2/c1-4-15(2)26-33(29,30)23-20(22(28)31-3)18-10-11-27(14-19(18)32-23)13-17-12-24-25-21(17)16-8-6-5-7-9-16/h5-9,12,15,26H,4,10-11,13-14H2,1-3H3,(H,24,25)
• InChIKey: BSQBSYHNDUSHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-butylamino)sulfonyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.95
• LOG S: -3.76
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7

JChem

• LogD (pH = 5.5): 3.5625467
• LogD (pH = 7.4): 4.0528755
• Log P: 4.1080694
• 摩尔折射率: 129.7956 cm^3
• 极化性: 51.52407 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 7.7138343
• 质子受体: 5
• 质子供体: 2