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

• ChemBase编号: 35258
• 分子式: C11H12N4
• 平均质量: 200.23978
• 单一同位素质量: 200.1061964
• SMILES: c12c(nc[nH]2)CCNC1c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C11H12N4/c1-4-12-5-2-8(1)10-11-9(3-6-13-10)14-7-15-11/h1-2,4-5,7,10,13H,3,6H2,(H,14,15)
• InChIKey: RLBFZHROWYDVOA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 7271-08-1
• MDL号: MFCD09749722
• PubChem SID: 160998565
• PubChem CID: 16394706

理论计算性质

• Acid pKa: 13.559939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.04194
• LogD (pH = 7.4): -0.36547706
• Log P: -0.030594565
• 摩尔折射率: 56.996 cm^3
• 极化性: 22.072985 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