1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 341146
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)COCCOC)c1c(cc(cc1)F)F
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-24-6-7-25-10-16(23)22-5-4-14-15(9-22)21-17(20-14)12-3-2-11(18)8-13(12)19/h2-3,8H,4-7,9-10H2,1H3,(H,20,21)
• InChIKey: OKBKIRIECXJAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 2-(2,4-difluorophenyl)-5-[(2-methoxyethoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.272132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80641204
• LogD (pH = 7.4): 0.92302704
• Log P: 0.92480403
• 摩尔折射率: 97.6333 cm^3
• 极化性: 33.448254 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6