2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methoxy-3,5-dimethylpyridine

• ChemBase编号: 123900
• 分子式: C12H13Cl2N3O
• 平均质量: 286.15712
• 单一同位素质量: 285.04356741
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H13Cl2N3O/c1-7-4-15-9(8(2)10(7)18-3)5-17-6-16-11(13)12(17)14/h4,6H,5H2,1-3H3
• InChIKey: OBNQCYDZLXLDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methoxy-3,5-dimethylpyridine
• IUPAC传统名: 2-[(4,5-dichloroimidazol-1-yl)methyl]-4-methoxy-3,5-dimethylpyridine
• 别名: 2-((4,5-dichloro-1H-imidazol-1-yl)methyl)-4-methoxy-3,5-dimethylpyridine

登记号

• PubChem SID: 162218253
• PubChem CID: 49651915

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3971881
• LogD (pH = 7.4): 2.4588811
• Log P: 2.6791732
• 摩尔折射率: 73.0606 cm^3
• 极化性: 27.591394 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true