methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]benzoate

• ChemBase编号: 703864
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(n(ccn1)Cc1ccncc1)c1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C17H15N3O3/c1-23-17(22)14-10-13(2-3-15(14)21)16-19-8-9-20(16)11-12-4-6-18-7-5-12/h2-10,21H,11H2,1H3
• InChIKey: XWABYBXJWSOCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]benzoate
• IUPAC传统名: methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)imidazol-2-yl]benzoate
• 别名: methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]benzoate

理论计算性质

JChem

• Acid pKa: 9.388047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.104756
• LogD (pH = 7.4): 2.9290218
• Log P: 2.9599345
• 摩尔折射率: 95.473 cm^3
• 极化性: 32.886303 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -1.67
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5