2-(4,5-dichloro-1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 124110
• 分子式: C11H10Cl2N4O
• 平均质量: 285.1293
• 单一同位素质量: 284.02316632
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)NCc1cccnc1
• InChI: InChI=1S/C11H10Cl2N4O/c12-10-11(13)17(7-16-10)6-9(18)15-5-8-2-1-3-14-4-8/h1-4,7H,5-6H2,(H,15,18)
• InChIKey: DCBANPDKPFSOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 162218463
• PubChem CID: 49651976

理论计算性质

• Acid pKa: 12.687809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5493108
• LogD (pH = 7.4): 0.6222131
• Log P: 0.6232465
• 摩尔折射率: 69.8407 cm^3
• 极化性: 26.550636 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true