2-amino-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(furan-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 500127
• Molecular Formular: C19H12FN5O
• Molecular Mass: 345.3298832
• Monoisotopic Mass: 345.10258825
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(c(c(c1)c1cocc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cocc1)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H12FN5O/c20-14-1-3-15(4-2-14)25-10-13(9-23-25)18-7-16(12-5-6-26-11-12)17(8-21)19(22)24-18/h1-7,9-11H,(H2,22,24)
• InChIKey: VQTNBNLYZCQDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(furan-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-[1-(4-fluorophenyl)pyrazol-4-yl]-4-(furan-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(3-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.100405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.426183
• LogD (pH = 7.4): 3.4262671
• Log P: 3.426268
• Molar Refractivity: 95.6285 cm^3
• Polarizability: 37.91039 Å^3
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -5.34
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 3