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

• ChemBase编号: 447877
• 分子式: C19H17FN4O5S3
• 平均质量: 496.5554832
• 单一同位素质量: 496.03451088
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)C)F)c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)C)C(=O)c1csnn1
• InChI: InChI=1S/C19H17FN4O5S3/c1-10-3-4-11(7-13(10)20)22-32(27,28)19-16(18(26)29-2)12-5-6-24(8-15(12)31-19)17(25)14-9-30-23-21-14/h3-4,7,9,22H,5-6,8H2,1-2H3
• InChIKey: BFDAGWKYKPCIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)sulfamoyl]-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3-fluoro-4-methylphenyl)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: 5.6648974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.042593
• LogD (pH = 7.4): 2.3504395
• Log P: 3.2363307
• 摩尔折射率: 116.9429 cm^3
• 极化性: 44.268654 Å^3
• 极化表面积: 118.56 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: 2.39
• LOG S: -4.69
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 4