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

• ChemBase编号: 79262
• 分子式: C12H13ClN4O
• 平均质量: 264.71082
• 单一同位素质量: 264.07778874
• SMILES: n1(c2ccc(cc2)C)c(=O)c(c(cn1)N(N)C)Cl
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c(c1=O)Cl)N(N)C
• InChI: InChI=1S/C12H13ClN4O/c1-8-3-5-9(6-4-8)17-12(18)11(13)10(7-15-17)16(2)14/h3-7H,14H2,1-2H3
• InChIKey: BAWNUIKKPHPLGU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 41933-01-1
• MDL号: MFCD00052036
• PubChem SID: 162044025
• PubChem CID: 2774907

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2276443
• LogD (pH = 7.4): 1.3740757
• Log P: 1.3763022
• 摩尔折射率: 73.3513 cm^3
• 极化性: 26.675812 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