6-chloro-2-methyl-3-(4-methylbenzoyl)imidazo[1,2-b]pyridazine

• ChemBase编号: 79055
• 分子式: C15H12ClN3O
• 平均质量: 285.72828
• 单一同位素质量: 285.0668897
• SMILES: n12c(c(C)nc1ccc(n2)Cl)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1c(C)nc2n1nc(Cl)cc2
• InChI: InChI=1S/C15H12ClN3O/c1-9-3-5-11(6-4-9)15(20)14-10(2)17-13-8-7-12(16)18-19(13)14/h3-8H,1-2H3
• InChIKey: KSJNIHOMFKCMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-3-(4-methylbenzoyl)imidazo[1,2-b]pyridazine
• IUPAC传统名: 6-chloro-2-methyl-3-(4-methylbenzoyl)imidazo[1,2-b]pyridazine
• 别名: (6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)(4-methylphenyl)methanone

登记号

• MDL号: MFCD00117562
• PubChem SID: 162043818
• PubChem CID: 2774640

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4931934
• LogD (pH = 7.4): 3.5012367
• Log P: 3.5013402
• 摩尔折射率: 89.7254 cm^3
• 极化性: 29.523752 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true