5-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 539016
• 分子式: C19H13F2N5O
• 平均质量: 365.3362264
• 单一同位素质量: 365.1088165
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cnc(C#N)cc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H13F2N5O/c20-12-2-4-14(15(21)7-12)18-24-16-5-6-26(10-17(16)25-18)19(27)11-1-3-13(8-22)23-9-11/h1-4,7,9H,5-6,10H2,(H,24,25)
• InChIKey: JNSYBLQFUCRRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2719965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9060069
• LogD (pH = 7.4): 2.0225735
• Log P: 2.0243497
• 摩尔折射率: 103.9996 cm^3
• 极化性: 34.97016 Å^3
• 极化表面积: 85.67 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.73
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2