2-amino-4-(3-hydroxyphenyl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 366723
• 分子式: C18H10F3N3O
• 平均质量: 341.2867096
• 单一同位素质量: 341.07759662
• SMILES: c1(c(cc(nc1N)c1cc(c(c(c1)F)F)F)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H10F3N3O/c19-14-5-10(6-15(20)17(14)21)16-7-12(13(8-22)18(23)24-16)9-2-1-3-11(25)4-9/h1-7,25H,(H2,23,24)
• InChIKey: DOQCLDQUKAOUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-hydroxyphenyl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-hydroxyphenyl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-hydroxyphenyl)-6-(3,4,5-trifluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.3688755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.181173
• LogD (pH = 7.4): 4.1774197
• Log P: 4.1820426
• 摩尔折射率: 87.1671 cm^3
• 极化性: 33.8766 Å^3
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.55
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2