4-chloro-5-(1-methylhydrazin-1-yl)-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 79260
• 分子式: C11H11ClN4O
• 平均质量: 250.68424
• 单一同位素质量: 250.06213867
• SMILES: n1(c2ccccc2)c(=O)c(c(cn1)N(N)C)Cl
• Canonical SMILES: CN(c1cnn(c(=O)c1Cl)c1ccccc1)N
• InChI: InChI=1S/C11H11ClN4O/c1-15(13)9-7-14-16(11(17)10(9)12)8-5-3-2-4-6-8/h2-7H,13H2,1H3
• InChIKey: LBPXPSALZXBRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-(1-methylhydrazin-1-yl)-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-chloro-5-(1-methylhydrazin-1-yl)-2-phenylpyridazin-3-one
• 别名: 4-chloro-5-(1-methylhydrazino)-2-phenyl-2,3-dihydropyridazin-3-one

登记号

• CAS号: 41932-99-4
• MDL号: MFCD00052034
• PubChem SID: 162044023
• PubChem CID: 376686

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7142229
• LogD (pH = 7.4): 0.86065423
• Log P: 0.8628808
• 摩尔折射率: 68.3101 cm^3
• 极化性: 24.917597 Å^3
• 极化表面积: 61.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true