5-chloro-4-{1-[(4,6-dimethylpyridin-3-yl)methyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase编号: 494214
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(c2c(cc(c(c2)OC)O)Cl)n(Cc2c(cc(nc2)C)C)ccn1
• Canonical SMILES: COc1cc(c(cc1O)Cl)c1nccn1Cc1cnc(cc1C)C
• InChI: InChI=1S/C18H18ClN3O2/c1-11-6-12(2)21-9-13(11)10-22-5-4-20-18(22)14-7-17(24-3)16(23)8-15(14)19/h4-9,23H,10H2,1-3H3
• InChIKey: CSROLARJONCNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{1-[(4,6-dimethylpyridin-3-yl)methyl]-1H-imidazol-2-yl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{1-[(4,6-dimethylpyridin-3-yl)methyl]imidazol-2-yl}-2-methoxyphenol
• 别名: 5-chloro-4-{1-[(4,6-dimethylpyridin-3-yl)methyl]-1H-imidazol-2-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.01251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9328706
• LogD (pH = 7.4): 3.3031077
• Log P: 3.3976223
• 摩尔折射率: 104.3484 cm^3
• 极化性: 36.3937 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.87
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4