4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-methyl-1,3-oxazole

• ChemBase编号: 678216
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ncoc1C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H14F2N4O2/c1-9-15(20-8-25-9)17(24)23-5-4-13-14(7-23)22-16(21-13)11-3-2-10(18)6-12(11)19/h2-3,6,8H,4-5,7H2,1H3,(H,21,22)
• InChIKey: TYLBARKFPLUFEL-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]-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-methyl-1,3-oxazole
• 别名: 2-(2,4-difluorophenyl)-5-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.271985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4090406
• LogD (pH = 7.4): 1.5256025
• Log P: 1.5273786
• 摩尔折射率: 96.294 cm^3
• 极化性: 31.857834 Å^3
• 极化表面积: 75.02 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: 0.23
• LOG S: -3.21
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2