3-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol

• ChemBase编号: 771947
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C18H18N4O/c23-15-5-1-4-14(9-15)18-17-16(20-12-21-17)6-8-22(18)11-13-3-2-7-19-10-13/h1-5,7,9-10,12,18,23H,6,8,11H2,(H,20,21)
• InChIKey: OPHKDEKMSLEASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.385676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8482482
• LogD (pH = 7.4): 1.6888877
• Log P: 1.7484974
• 摩尔折射率: 89.1253 cm^3
• 极化性: 34.11206 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: 0.27
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3