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

• ChemBase编号: 451980
• 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(Cc1cn(nc1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O4S2/c1-4-16(2)25-33(29,30)23-21(22(28)31-3)19-10-11-26(15-20(19)32-23)13-17-12-24-27(14-17)18-8-6-5-7-9-18/h5-9,12,14,16,25H,4,10-11,13,15H2,1-3H3
• InChIKey: USMXJDUXCFOIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7052584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.69819
• LogD (pH = 7.4): 3.8162692
• Log P: 3.9727893
• 摩尔折射率: 129.7057 cm^3
• 极化性: 50.86 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.5
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6