3,5-difluoro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 353786
• 分子式: C12H12F2N4O
• 平均质量: 266.2466864
• 单一同位素质量: 266.09791746
• SMILES: c1(ncc(cc1F)F)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C12H12F2N4O/c1-8-15-2-4-18(8)5-3-16-12(19)11-10(14)6-9(13)7-17-11/h2,4,6-7H,3,5H2,1H3,(H,16,19)
• InChIKey: KQKZVAAXDNHTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.862032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4805625
• LogD (pH = 7.4): 0.289762
• Log P: 0.5311356
• 摩尔折射率: 64.3182 cm^3
• 极化性: 23.65044 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4