3-{[1-propyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 404681
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1c(n(nc1c1ccncc1)CCC)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: CCCn1nc(nc1Cn1cnc2c(c1=O)cccc2)c1ccncc1
• InChI: InChI=1S/C19H18N6O/c1-2-11-25-17(22-18(23-25)14-7-9-20-10-8-14)12-24-13-21-16-6-4-3-5-15(16)19(24)26/h3-10,13H,2,11-12H2,1H3
• InChIKey: HYCYFSOWJGYBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-propyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{[2-propyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}quinazolin-4-one
• Synonyms: 3-[(1-propyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.356977
• LogD (pH = 7.4): 2.3589005
• Log P: 2.358925
• Molar Refractivity: 122.34 cm^3
• Polarizability: 37.162807 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.65
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 5