3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 771806
• Molecular Formular: C15H13N5O
• Molecular Mass: 279.29662
• Monoisotopic Mass: 279.11201006
• SMILES: c1(c2nc(n[nH]2)C2CC2)c(=O)[nH]c(cc1)c1ccncc1
• Canonical SMILES: O=c1[nH]c(ccc1c1[nH]nc(n1)C1CC1)c1ccncc1
• InChI: InChI=1S/C15H13N5O/c21-15-11(14-18-13(19-20-14)10-1-2-10)3-4-12(17-15)9-5-7-16-8-6-9/h3-8,10H,1-2H2,(H,17,21)(H,18,19,20)
• InChIKey: VPSDIVZXFIOQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-6-(pyridin-4-yl)-1H-pyridin-2-one
• Synonyms: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,4'-bipyridin-6(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5568686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86796325
• LogD (pH = 7.4): 0.20657197
• Log P: 0.88919866
• Molar Refractivity: 80.3859 cm^3
• Polarizability: 29.021921 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.32
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3