N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxymethanimidamide

• ChemBase编号: 79069
• 分子式: C7H9ClN4O
• 平均质量: 200.62556
• 单一同位素质量: 200.04648861
• SMILES: n1nc(c(c(c1N/C=N/O)C)C)Cl
• Canonical SMILES: Cc1c(N/C=N/O)nnc(c1C)Cl
• InChI: InChI=1S/C7H9ClN4O/c1-4-5(2)7(9-3-10-13)12-11-6(4)8/h3,13H,1-2H3,(H,9,10,12)
• InChIKey: NDWWIOMDGCZAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxymethanimidamide
• IUPAC传统名: N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxymethanimidamide
• 别名: N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxyiminoformamide

登记号

• MDL号: MFCD00117635
• PubChem SID: 162043832
• PubChem CID: 9582107

理论计算性质

• Acid pKa: 10.129971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4197649
• LogD (pH = 7.4): 1.419012
• Log P: 1.4198171
• 摩尔折射率: 54.2206 cm^3
• 极化性: 18.512331 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true