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

• ChemBase编号: 29995
• 分子式: C11H12N4
• 平均质量: 200.23978
• 单一同位素质量: 200.1061964
• SMILES: c12C(NCCc2[nH]cn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C11H12N4/c1-2-8(6-12-4-1)10-11-9(3-5-13-10)14-7-15-11/h1-2,4,6-7,10,13H,3,5H2,(H,14,15)
• InChIKey: GBMWJSLSINTZJI-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}pyridine; 3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine; 3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 4-Pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo-[4,5-c]pyridine; 4-pyridin-3-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 4-(pyridin-3-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

登记号

• CAS号: 876708-23-5
• MDL号: MFCD00489297
• PubChem SID: 160993302
• PubChem CID: 6483713

理论计算性质

• Acid pKa: 13.558798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9579278
• LogD (pH = 7.4): -0.32043022
• Log P: -0.030594565
• 摩尔折射率: 56.996 cm^3
• 极化性: 22.07329 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds