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

• ChemBase编号: 538016
• 分子式: C16H12F2N4O2
• 平均质量: 330.2888864
• 单一同位素质量: 330.09283208
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1nocc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C16H12F2N4O2/c17-9-1-2-10(11(18)7-9)15-19-12-3-5-22(8-14(12)20-15)16(23)13-4-6-24-21-13/h1-2,4,6-7H,3,5,8H2,(H,19,20)
• InChIKey: YNOMJIRWDRTJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazole
• 别名: 2-(2,4-difluorophenyl)-5-(isoxazol-3-ylcarbonyl)-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): 1.6321332
• LogD (pH = 7.4): 1.7486951
• Log P: 1.7504712
• 摩尔折射率: 91.8769 cm^3
• 极化性: 30.113024 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: -0.27
• LOG S: -2.68
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2