3-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 651586
• Molecular Formular: C13H13FN6O
• Molecular Mass: 288.2803232
• Monoisotopic Mass: 288.11348729
• SMILES: n1(c(=O)[nH]nc1CCNc1c2c(ncn1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C13H13FN6O/c1-20-11(18-19-13(20)21)4-5-15-12-9-3-2-8(14)6-10(9)16-7-17-12/h2-3,6-7H,4-5H2,1H3,(H,19,21)(H,15,16,17)
• InChIKey: LABPZFSGKROGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.201798
• LogD (pH = 7.4): 1.2356207
• Log P: 1.2371595
• Molar Refractivity: 75.7268 cm^3
• Polarizability: 28.437485 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.69
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4