4-[3-(2-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 231598
• 分子式: C19H16BrN5OS
• 平均质量: 442.33224
• 单一同位素质量: 441.02589316
• SMILES: n1(c2c(=O)n(n(c2C)C)c2ccccc2)c(nnc1S)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nnc(n1c1c(C)n(n(c1=O)c1ccccc1)C)S
• InChI: InChI=1S/C19H16BrN5OS/c1-12-16(18(26)25(23(12)2)13-8-4-3-5-9-13)24-17(21-22-19(24)27)14-10-6-7-11-15(14)20/h3-11H,1-2H3,(H,22,27)
• InChIKey: WGEWNEAJQFTEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[3-(2-bromophenyl)-5-sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[3-(2-Bromo-phenyl)-5-mercapto-[1,2,4]triazol-4-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

登记号

• MDL号: MFCD03976137
• PubChem SID: 164287508
• PubChem CID: 2423959

理论计算性质

• Acid pKa: 7.575743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6458864
• LogD (pH = 7.4): 3.4381433
• Log P: 3.6494057
• 摩尔折射率: 124.4561 cm^3
• 极化性: 42.563473 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.625

产品相关信息

• 纯度: 95%