methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 561055
• 分子式: C22H25FN4O4S2
• 平均质量: 492.5867032
• 单一同位素质量: 492.13012552
• SMILES: c1(c(c2c(s1)CN(Cc1cn(nc1)C)CC2)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C22H25FN4O4S2/c1-26-12-15(11-24-26)13-27-10-8-17-19(14-27)32-22(20(17)21(28)31-2)33(29,30)25-9-7-16-5-3-4-6-18(16)23/h3-6,11-12,25H,7-10,13-14H2,1-2H3
• InChIKey: UZXKIMKVZWAALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[(1-methylpyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(2-fluorophenyl)ethyl]amino}sulfonyl)-6-[(1-methyl-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: 7.7128787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9404058
• LogD (pH = 7.4): 3.0214424
• Log P: 3.1747618
• 摩尔折射率: 136.14 cm^3
• 极化性: 48.02172 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: 3.04
• LOG S: -4.5
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7