2-({5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase编号: 252213
• 分子式: C19H20N4O4S2
• 平均质量: 432.5165
• 单一同位素质量: 432.09259714
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(S(=O)(=O)N(C)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H20N4O4S2/c1-13-6-4-8-15(10-13)23-18(20-21-19(23)28-12-17(24)25)14-7-5-9-16(11-14)29(26,27)22(2)3/h4-11H,12H2,1-3H3,(H,24,25)
• InChIKey: QRJQVXCQFAODDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC传统名: ({5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• 别名: {[5-{3-[(dimethylamino)sulfonyl]phenyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

登记号

• MDL号: MFCD04634192
• PubChem SID: 164308123
• PubChem CID: 4267901

理论计算性质

• Acid pKa: 3.6222336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63567686
• LogD (pH = 7.4): -0.91213757
• Log P: 2.5146
• 摩尔折射率: 134.7811 cm^3
• 极化性: 44.806522 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.466

产品相关信息

• 纯度: 95%