1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one

• ChemBase编号: 434636
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(C(C)C)O)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)O)C
• InChI: InChI=1S/C17H19F2N3O2/c1-9(2)15(23)17(24)22-6-5-13-14(8-22)21-16(20-13)11-4-3-10(18)7-12(11)19/h3-4,7,9,15,23H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: KEVRRGJWBPJFOT-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-hydroxy-3-methylbutan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one
• 别名: 1-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 11.263005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6665213
• LogD (pH = 7.4): 1.7831342
• Log P: 1.7849125
• 摩尔折射率: 95.3281 cm^3
• 极化性: 32.63749 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.05
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3