(Z)-N'-hydroxy-6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridazine-3-carboximidamide

• ChemBase编号: 116522
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c1(/C(=N/O)/N)nnc(cc1)OCCCc1onc(c1)C
• Canonical SMILES: O/N=C(/c1ccc(nn1)OCCCc1onc(c1)C)\N
• InChI: InChI=1S/C12H15N5O3/c1-8-7-9(20-17-8)3-2-6-19-11-5-4-10(14-15-11)12(13)16-18/h4-5,7,18H,2-3,6H2,1H3,(H2,13,16)
• InChIKey: ABBMZBDKLIPSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridazine-3-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridazine-3-carboximidamide
• 别名: N'-Hydroxy-6-[3-(3-methylisoxazol-5-yl)propoxy]pyridazine-3-carboximidamide

登记号

• MDL号: MFCD16631740
• PubChem SID: 162102357
• PubChem CID: 45496488

理论计算性质

• Acid pKa: 9.370998
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.23327103
• LogD (pH = 7.4): 0.22883855
• Log P: 0.233439
• 摩尔折射率: 73.2249 cm^3
• 极化性: 26.515064 Å^3
• 极化表面积: 119.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.878

产品相关信息

• 纯度: 95+%