2-amino-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 663339
• Molecular Formular: C18H14FN5O
• Molecular Mass: 335.3350632
• Monoisotopic Mass: 335.11823831
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1c1ccc(cc1)F)COCC2
• InChI: InChI=1S/C18H14FN5O/c19-11-3-1-10(2-4-11)17-13(8-22-24-17)16-12(7-20)18(21)23-15-5-6-25-9-14(15)16/h1-4,8H,5-6,9H2,(H2,21,23)(H,22,24)
• InChIKey: AGXWJLRMTMSTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.449058
• LogD (pH = 7.4): 2.4498665
• Log P: 2.4498768
• Molar Refractivity: 92.7397 cm^3
• Polarizability: 36.166256 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.92
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 2