4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-phenyl-1,3-thiazole

• ChemBase编号: 571526
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: c1(nc(sc1)c1ccccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: c1ccc(cc1)c1scc(n1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H14N4S/c1-2-4-10(5-3-1)15-19-12(8-20-15)14-13-11(6-7-16-14)17-9-18-13/h1-5,8-9,14,16H,6-7H2,(H,17,18)
• InChIKey: RCZUPQPWFSNAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-phenyl-1,3-thiazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-phenyl-1,3-thiazole
• 别名: 4-(2-phenyl-1,3-thiazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.924141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2421834
• LogD (pH = 7.4): 2.1676264
• Log P: 2.2316275
• 摩尔折射率: 89.332 cm^3
• 极化性: 31.023012 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.47
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2