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

• ChemBase编号: 518832
• 分子式: C19H17FN4O5S3
• 平均质量: 496.5554832
• 单一同位素质量: 496.03451088
• SMILES: c1(c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)F)C(=O)c1csnn1
• InChI: InChI=1S/C19H17FN4O5S3/c1-29-18(26)16-13-5-6-24(17(25)14-10-30-23-22-14)9-15(13)31-19(16)32(27,28)21-8-11-3-2-4-12(20)7-11/h2-4,7,10,21H,5-6,8-9H2,1H3
• InChIKey: GYAKWMPWTGQBNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7867277
• LogD (pH = 7.4): 2.6234658
• Log P: 2.789424
• 摩尔折射率: 116.7367 cm^3
• 极化性: 44.34115 Å^3
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.92
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5