2-(3-fluorophenyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine

• ChemBase编号: 389126
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H15FN4O/c19-14-3-1-2-12(8-14)15-5-4-13(9-20-15)18(24)23-7-6-16-17(10-23)22-11-21-16/h1-5,8-9,11H,6-7,10H2,(H,21,22)
• InChIKey: MKNNUFOXSYPUSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.115824
• LogD (pH = 7.4): 1.6313314
• Log P: 1.6480066
• 摩尔折射率: 88.0962 cm^3
• 极化性: 34.063644 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.59
• LOG S: -2.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2