N-(5-bromo-2-chloropyridin-3-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 86794
• 分子式: C9H6BrClN4OS
• 平均质量: 333.59214
• 单一同位素质量: 331.91342151
• SMILES: n1nc(c(s1)C(=O)Nc1cc(cnc1Cl)Br)C
• Canonical SMILES: Brc1cnc(c(c1)NC(=O)c1snnc1C)Cl
• InChI: InChI=1S/C9H6BrClN4OS/c1-4-7(17-15-14-4)9(16)13-6-2-5(10)3-12-8(6)11/h2-3H,1H3,(H,13,16)
• InChIKey: GOYMLOSFIMPHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-bromo-2-chloropyridin-3-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-(5-bromo-2-chloropyridin-3-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N5-(5-bromo-2-chloro-3-pyridyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

登记号

• MDL号: MFCD00833217
• PubChem SID: 162073910
• PubChem CID: 2800275

理论计算性质

• Acid pKa: 7.3732643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2874904
• LogD (pH = 7.4): 2.0007973
• Log P: 2.29298
• 摩尔折射率: 71.5971 cm^3
• 极化性: 25.87643 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true