(Z)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-hydroxypyridine-3-carboximidamide

• ChemBase编号: 265315
• 分子式: C11H13N5O
• 平均质量: 231.25382
• 单一同位素质量: 231.11201006
• SMILES: n1(nc(cc1C)C)c1ncc(/C(=N/O)/N)cc1
• Canonical SMILES: O/N=C(/c1ccc(nc1)n1nc(cc1C)C)\N
• InChI: InChI=1S/C11H13N5O/c1-7-5-8(2)16(14-7)10-4-3-9(6-13-10)11(12)15-17/h3-6,17H,1-2H3,(H2,12,15)
• InChIKey: BZGWXSZIIUZJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-hydroxypyridine-3-carboximidamide
• IUPAC传统名: (Z)-6-(3,5-dimethylpyrazol-1-yl)-N'-hydroxypyridine-3-carboximidamide
• 别名: 6-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-hydroxypyridine-3-carboximidamide

登记号

• MDL号: MFCD09931869
• PubChem SID: 164321225
• PubChem CID: 24693459

理论计算性质

• Acid pKa: 11.714955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6390689
• LogD (pH = 7.4): 0.68344957
• Log P: 0.68406767
• 摩尔折射率: 65.3397 cm^3
• 极化性: 23.765205 Å^3
• 极化表面积: 89.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 0.537

产品相关信息

• 纯度: 95%