2-methyl-7-(4-methylphenyl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one

• ChemBase编号: 115155
• 分子式: C13H11N3OS
• 平均质量: 257.31094
• 单一同位素质量: 257.06228299
• SMILES: c12c(c(n[nH]c2=O)c2ccc(cc2)C)sc(n1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)C
• InChI: InChI=1S/C13H11N3OS/c1-7-3-5-9(6-4-7)10-12-11(13(17)16-15-10)14-8(2)18-12/h3-6H,1-2H3,(H,16,17)
• InChIKey: BCLCNEKEUITZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(4-methylphenyl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• IUPAC传统名: 2-methyl-7-(4-methylphenyl)-5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• 别名: 2-methyl-7-(4-methylphenyl)[1,3]thiazolo[4,5-d]pyridazin-4(5H)-one

登记号

• MDL号: MFCD11986391
• PubChem SID: 162099979
• PubChem CID: 33676583

理论计算性质

• Acid pKa: 10.38117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5503032
• LogD (pH = 7.4): 2.5499067
• Log P: 2.5503082
• 摩尔折射率: 70.2714 cm^3
• 极化性: 25.918009 Å^3
• 极化表面积: 54.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.421

产品相关信息

• 纯度: 95+%