2-amino-6-(3,5-difluorophenyl)-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 593342
• 分子式: C18H15F2N5
• 平均质量: 339.3420064
• 单一同位素质量: 339.12955195
• SMILES: c1(c2c(c(nc(c2)c2cc(cc(c2)F)F)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H15F2N5/c1-3-25-9-16(10(2)24-25)14-7-17(23-18(22)15(14)8-21)11-4-12(19)6-13(20)5-11/h4-7,9H,3H2,1-2H3,(H2,22,23)
• InChIKey: LXZXXKJAOOMVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-difluorophenyl)-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-difluorophenyl)-4-(1-ethyl-3-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-difluorophenyl)-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.15154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2583005
• LogD (pH = 7.4): 3.2589362
• Log P: 3.2589443
• 摩尔折射率: 103.2133 cm^3
• 极化性: 35.779877 Å^3
• 极化表面积: 80.52 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: 1
• Log P: 3.85
• LOG S: -5.23
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3