4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1-phenyl-1H-imidazole

• ChemBase编号: 466668
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: N1(C(=O)c2ccc(c3ncn(c3)c3ccccc3)cc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c28-22(26-11-10-19-21(13-26)24-14-23-19)17-8-6-16(7-9-17)20-12-27(15-25-20)18-4-2-1-3-5-18/h1-9,12,14-15H,10-11,13H2,(H,23,24)
• InChIKey: UIQJBUAWLJLADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1-phenyl-1H-imidazole
• IUPAC传统名: 4-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1-phenylimidazole
• 别名: 5-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7332524
• LogD (pH = 7.4): 2.465608
• Log P: 2.4861417
• 摩尔折射率: 117.9851 cm^3
• 极化性: 42.425804 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3