4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-2-methylphenol

• ChemBase编号: 613528
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: n1cn(cc1)Cc1cnc(c2cc(c(cc2)O)C)cc1
• Canonical SMILES: Oc1ccc(cc1C)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C16H15N3O/c1-12-8-14(3-5-16(12)20)15-4-2-13(9-18-15)10-19-7-6-17-11-19/h2-9,11,20H,10H2,1H3
• InChIKey: OOOBOQCPESIHHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.961634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.250624
• LogD (pH = 7.4): 2.76282
• Log P: 2.8281844
• 摩尔折射率: 78.1515 cm^3
• 极化性: 30.942125 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.89
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3