5-chloro-2-methyl-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 84950
• 分子式: C11H9ClN2O
• 平均质量: 220.65496
• 单一同位素质量: 220.0403406
• SMILES: n1c(c2ccccc2)c(cc(=O)n1C)Cl
• Canonical SMILES: Clc1cc(=O)n(nc1c1ccccc1)C
• InChI: InChI=1S/C11H9ClN2O/c1-14-10(15)7-9(12)11(13-14)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: JLEPXRQIVMKNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-chloro-2-methyl-6-phenylpyridazin-3-one
• 别名: 5-chloro-2-methyl-6-phenyl-2,3-dihydropyridazin-3-one

登记号

• MDL号: MFCD00220271
• PubChem SID: 162072066
• PubChem CID: 591171

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2443442
• LogD (pH = 7.4): 2.2443442
• Log P: 2.2443442
• 摩尔折射率: 60.3914 cm^3
• 极化性: 22.333387 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true