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

• ChemBase编号: 438382
• 分子式: C20H14F2N4O
• 平均质量: 364.3481664
• 单一同位素质量: 364.11356753
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(C#N)cc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C20H14F2N4O/c21-14-5-6-15(16(22)9-14)19-24-17-7-8-26(11-18(17)25-19)20(27)13-3-1-12(10-23)2-4-13/h1-6,9H,7-8,11H2,(H,24,25)
• InChIKey: YDDQNWXEGKXHJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7378292
• LogD (pH = 7.4): 2.8543954
• Log P: 2.8561716
• 摩尔折射率: 106.5285 cm^3
• 极化性: 35.818382 Å^3
• 极化表面积: 72.78 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: 1.53
• LOG S: -3.43
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 2