4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 71460
• 分子式: C12H13N3
• 平均质量: 199.25172
• 单一同位素质量: 199.11094743
• SMILES: c12c(nc[nH]2)CCNC1c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H13N3/c1-2-4-9(5-3-1)11-12-10(6-7-13-11)14-8-15-12/h1-5,8,11,13H,6-7H2,(H,14,15)
• InChIKey: SHIJOLLBBCZWON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 4875-39-2
• MDL号: MFCD04971923
• PubChem SID: 162037048
• PubChem CID: 256467

理论计算性质

• Acid pKa: 12.943983
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1119516
• LogD (pH = 7.4): 0.6600214
• Log P: 1.1870779
• 摩尔折射率: 59.1529 cm^3
• 极化性: 22.985346 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: 1.16

安全信息

• 保存注意事项: IRRITANT

产品相关信息

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