3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide

• ChemBase编号: 82400
• 分子式: C11H10Cl2N4O
• 平均质量: 285.1293
• 单一同位素质量: 284.02316632
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cccc(c1)Cn1cnc(c1Cl)Cl)\N
• InChI: InChI=1S/C11H10Cl2N4O/c12-9-10(13)17(6-15-9)5-7-2-1-3-8(4-7)11(14)16-18/h1-4,6,18H,5H2,(H2,14,16)
• InChIKey: WRFKMXNSFXTXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide
• IUPAC传统名: 3-[(4,5-dichloroimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
• 别名: 3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

登记号

• MDL号: MFCD01570509
• PubChem SID: 162069519
• PubChem CID: 9582204

理论计算性质

• Acid pKa: 8.718132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7363912
• LogD (pH = 7.4): 1.8372897
• Log P: 1.8634889
• 摩尔折射率: 72.2163 cm^3
• 极化性: 26.842533 Å^3
• 极化表面积: 76.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true