4-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 59590
• 分子式: C12H12ClN3
• 平均质量: 233.69678
• 单一同位素质量: 233.07197508
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H12ClN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)
• InChIKey: VIYSCMWHBOQBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(4-chlorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(4-chlorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine; 4-(4-Chlorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

登记号

• MDL号: MFCD04971925
• PubChem SID: 162064353
• PubChem CID: 256466

理论计算性质

• Acid pKa: 12.943983
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.09230173
• LogD (pH = 7.4): 1.4714459
• Log P: 1.7662587
• 摩尔折射率: 64.1988 cm^3
• 极化性: 24.832735 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.752

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds