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

• ChemBase编号: 749209
• 分子式: C17H13F2N5
• 平均质量: 325.3154264
• 单一同位素质量: 325.11390188
• SMILES: c1(c(c2cn(nc2)CC)cc(nc1N)c1cc(cc(c1)F)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H13F2N5/c1-2-24-9-11(8-22-24)14-6-16(23-17(21)15(14)7-20)10-3-12(18)5-13(19)4-10/h3-6,8-9H,2H2,1H3,(H2,21,23)
• InChIKey: KOCGBMKXKCMQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.159607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.127345
• LogD (pH = 7.4): 3.127571
• Log P: 3.1275742
• 摩尔折射率: 98.6218 cm^3
• 极化性: 34.019226 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: 3.39
• LOG S: -4.73
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3