1-methyl-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 257676
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: c1(S(=O)(=O)N(Cc2cnccc2)C)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C13H15N3O4S/c1-15-9-11(6-12(15)13(17)18)21(19,20)16(2)8-10-4-3-5-14-7-10/h3-7,9H,8H2,1-2H3,(H,17,18)
• InChIKey: ODWSWCFEIYUVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]pyrrole-2-carboxylic acid
• 别名: 1-methyl-4-{[methyl(pyridin-3-ylmethyl)amino]sulfonyl}-1H-pyrrole-2-carboxylic acid

登记号

• MDL号: MFCD09053130
• PubChem SID: 164313586
• PubChem CID: 16780623

理论计算性质

• Acid pKa: 3.3439634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3661331
• LogD (pH = 7.4): -2.8520093
• Log P: -0.6576151
• 摩尔折射率: 77.2542 cm^3
• 极化性: 29.881208 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.615

产品相关信息

• 纯度: 95%