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

• ChemBase编号: 578645
• 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)c1c(onc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1cnoc1C
• InChI: InChI=1S/C17H14F2N4O2/c1-9-12(7-20-25-9)17(24)23-5-4-14-15(8-23)22-16(21-14)11-3-2-10(18)6-13(11)19/h2-3,6-7H,4-5,8H2,1H3,(H,21,22)
• InChIKey: XSQFHCLBSNHYNR-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-1,2-oxazole
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-methyl-1,2-oxazole
• 别名: 2-(2,4-difluorophenyl)-5-[(5-methylisoxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.2719965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4458395
• LogD (pH = 7.4): 1.5624061
• Log P: 1.5641823
• 摩尔折射率: 97.3986 cm^3
• 极化性: 31.857262 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: 0.19
• LOG S: -3.18
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2