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

• ChemBase ID: 644254
• Molecular Formular: C16H10F3N5
• Molecular Mass: 329.2793096
• Monoisotopic Mass: 329.08883001
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1c(cc(c(c1)F)F)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C16H10F3N5/c1-24-7-8(6-22-24)9-3-15(23-16(21)11(9)5-20)10-2-13(18)14(19)4-12(10)17/h2-4,6-7H,1H3,(H2,21,23)
• InChIKey: IUZDOIVEUXKUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-(2,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1-methylpyrazol-4-yl)-6-(2,4,5-trifluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-(2,4,5-trifluorophenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.071789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9133825
• LogD (pH = 7.4): 2.913467
• Log P: 2.9134681
• Molar Refractivity: 94.0896 cm^3
• Polarizability: 31.88528 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.64
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2