3-{[4-(3-ethenylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 587316
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C20H20N4/c1-2-15-5-3-7-17(11-15)20-19-18(22-14-23-19)8-10-24(20)13-16-6-4-9-21-12-16/h2-7,9,11-12,14,20H,1,8,10,13H2,(H,22,23)
• InChIKey: QVTRQDRLBQFZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-ethenylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(3-ethenylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 5-(pyridin-3-ylmethyl)-4-(3-vinylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.800939
• LogD (pH = 7.4): 2.7243114
• Log P: 2.7887647
• 摩尔折射率: 96.8307 cm^3
• 极化性: 37.05718 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4