2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-6-methylphenol

• ChemBase编号: 715985
• 分子式: C13H15N3O
• 平均质量: 229.2777
• 单一同位素质量: 229.12151212
• SMILES: c12C(c3c(c(ccc3)C)O)NCCc2[nH]cn1
• Canonical SMILES: Cc1cccc(c1O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H15N3O/c1-8-3-2-4-9(13(8)17)11-12-10(5-6-14-11)15-7-16-12/h2-4,7,11,14,17H,5-6H2,1H3,(H,15,16)
• InChIKey: FHBLEQKPXVRERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-6-methylphenol
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-6-methylphenol
• 别名: 2-methyl-6-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.098063
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.85414046
• LogD (pH = 7.4): 0.6815727
• Log P: 1.0227624
• 摩尔折射率: 66.4161 cm^3
• 极化性: 25.340101 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.48
• LOG S: 0.3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1