2-methoxy-5-{[4-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 762998
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12C(N(Cc3cc(c(cc3)OC)O)CCc1[nH]cn2)C(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1C(C)C)nc[nH]2
• InChI: InChI=1S/C17H23N3O2/c1-11(2)17-16-13(18-10-19-16)6-7-20(17)9-12-4-5-15(22-3)14(21)8-12/h4-5,8,10-11,17,21H,6-7,9H2,1-3H3,(H,18,19)
• InChIKey: GFIDPKPDRSLQJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8524275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98665094
• LogD (pH = 7.4): 2.1527836
• Log P: 2.3283286
• 摩尔折射率: 86.877 cm^3
• 极化性: 33.461807 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.65
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4