3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methoxyphenol

• ChemBase编号: 768665
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c12C(c3c(ccc(c3)O)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1C1NCCc2c1nc[nH]2)O
• InChI: InChI=1S/C13H15N3O2/c1-18-11-3-2-8(17)6-9(11)12-13-10(4-5-14-12)15-7-16-13/h2-3,6-7,12,14,17H,4-5H2,1H3,(H,15,16)
• InChIKey: HXIXONBZDJFCQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methoxyphenol
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methoxyphenol
• 别名: 4-methoxy-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.804001
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35931668
• LogD (pH = 7.4): 0.61185205
• Log P: 0.7009775
• 摩尔折射率: 67.8381 cm^3
• 极化性: 26.096796 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: 0.18
• LOG S: 0.44
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 2