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

• ChemBase编号: 357324
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(=O)cc(o1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C19H15F2N3O3/c1-10-6-12(25)8-17(27-10)19(26)24-5-4-15-16(9-24)23-18(22-15)13-3-2-11(20)7-14(13)21/h2-3,6-8H,4-5,9H2,1H3,(H,22,23)
• InChIKey: HMIAWEQUTZAIKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6717887
• LogD (pH = 7.4): 1.7883495
• Log P: 1.7901256
• 摩尔折射率: 106.5526 cm^3
• 极化性: 35.28311 Å^3
• 极化表面积: 75.29 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: 0.85
• LOG S: -2.63
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2