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

• ChemBase编号: 116523
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: c1(/C(=N/O)/N)nnc(SCCCc2onc(c2)C)cc1
• Canonical SMILES: O/N=C(/c1ccc(nn1)SCCCc1onc(c1)C)\N
• InChI: InChI=1S/C12H15N5O2S/c1-8-7-9(19-17-8)3-2-6-20-11-5-4-10(14-15-11)12(13)16-18/h4-5,7,18H,2-3,6H2,1H3,(H2,13,16)
• InChIKey: OEPZOQCMNRJRDT-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)propyl]sulfanyl}pyridazine-3-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-6-{[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}pyridazine-3-carboximidamide
• 别名: N'-hydroxy-6-{[3-(3-methylisoxazol-5-yl)propyl]thio}pyridazine-3-carboximidamide

登记号

• MDL号: MFCD16653046
• PubChem SID: 162101220
• PubChem CID: 45496489

理论计算性质

• Acid pKa: 9.208098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.91537887
• LogD (pH = 7.4): 0.9088725
• Log P: 0.91554946
• 摩尔折射率: 79.5698 cm^3
• 极化性: 28.853447 Å^3
• 极化表面积: 110.42 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: 2.514

产品相关信息

• 纯度: 95+%