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

• ChemBase编号: 536106
• 分子式: C22H24N4O5S2
• 平均质量: 488.57976
• 单一同位素质量: 488.11881189
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H24N4O5S2/c1-13-9-14(2)11-15(10-13)24-33(29,30)22-19(21(28)31-4)16-6-8-26(12-18(16)32-22)20(27)17-5-7-23-25(17)3/h5,7,9-11,24H,6,8,12H2,1-4H3
• InChIKey: CJHDFBZHKAAGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(1-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-dimethylphenyl)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: 5.6940455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7961283
• LogD (pH = 7.4): 2.0980556
• Log P: 2.9803233
• 摩尔折射率: 136.6226 cm^3
• 极化性: 47.763836 Å^3
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.17
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4