3,5-difluoro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 767803
• 分子式: C13H14F2N4O
• 平均质量: 280.2732664
• 单一同位素质量: 280.11356753
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C13H14F2N4O/c1-18(4-3-9-6-17-19(2)8-9)13(20)12-11(15)5-10(14)7-16-12/h5-8H,3-4H2,1-2H3
• InChIKey: HCLNHAWBYYDFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1657125
• LogD (pH = 7.4): 1.1658131
• Log P: 1.1658144
• 摩尔折射率: 81.1047 cm^3
• 极化性: 25.454224 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.18
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4