2-amino-4-(3,4-dihydroxyphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 699534
• 分子式: C19H12F3N3O2
• 平均质量: 371.3126896
• 单一同位素质量: 371.0881613
• SMILES: c1(c(cc(nc1N)c1ccc(C(F)(F)F)cc1)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H12F3N3O2/c20-19(21,22)12-4-1-10(2-5-12)15-8-13(14(9-23)18(24)25-15)11-3-6-16(26)17(27)7-11/h1-8,26-27H,(H2,24,25)
• InChIKey: CILXXGOXYPHXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-[4-(trifluoromethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.360025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.3260946
• LogD (pH = 7.4): 4.2833385
• Log P: 4.32822
• 摩尔折射率: 94.4725 cm^3
• 极化性: 36.43867 Å^3
• 极化表面积: 103.16 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: 4
• 质子供体: 3
• Log P: 4.21
• LOG S: -5.19
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 3