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

• ChemBase编号: 657271
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c12C(c3c(c(OC)ccc3)O)NCCc2[nH]cn1
• Canonical SMILES: COc1cccc(c1O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H15N3O2/c1-18-10-4-2-3-8(13(10)17)11-12-9(5-6-14-11)15-7-16-12/h2-4,7,11,14,17H,5-6H2,1H3,(H,15,16)
• InChIKey: VUVZMLWRTUPTGS-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-methoxyphenol
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-6-methoxyphenol
• 别名: 2-methoxy-6-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.157604
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3862585
• LogD (pH = 7.4): 0.12973633
• Log P: 0.43493003
• 摩尔折射率: 67.8381 cm^3
• 极化性: 26.099194 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: 0.12
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 2