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

• ChemBase编号: 506008
• 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(Cc1c(n(nc1)C)C)CC2)C(=O)OC)S(=O)(=O)NCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1F)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H25FN4O4S2/c1-14-16(10-24-26(14)2)12-27-9-8-17-19(13-27)32-22(20(17)21(28)31-3)33(29,30)25-11-15-6-4-5-7-18(15)23/h4-7,10,25H,8-9,11-13H2,1-3H3
• InChIKey: ATDWRGFUHWPMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.70115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7302613
• LogD (pH = 7.4): 2.925496
• Log P: 3.085662
• 摩尔折射率: 136.5347 cm^3
• 极化性: 47.944805 Å^3
• 极化表面积: 93.53 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: 3.16
• LOG S: -4.68
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6