2-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 619868
• 分子式: C16H16FN5
• 平均质量: 297.3301432
• 单一同位素质量: 297.13897376
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1ncc[nH]1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H16FN5/c17-12-3-1-2-11(8-12)16-20-13-4-7-22(9-14(13)21-16)10-15-18-5-6-19-15/h1-3,5-6,8H,4,7,9-10H2,(H,18,19)(H,20,21)
• InChIKey: LJHKTWKQGMAAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• 别名: 2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.038542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.022309035
• LogD (pH = 7.4): 1.3653464
• Log P: 1.4554744
• 摩尔折射率: 92.5432 cm^3
• 极化性: 31.548204 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.8
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3