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

• ChemBase ID: 765266
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)Cn1nnc(c1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N5O/c1-14(15-7-3-2-4-8-15)11-16-12-25(24-23-16)13-19-21-18-10-6-5-9-17(18)20(26)22-19/h2-10,12,14H,11,13H2,1H3,(H,21,22,26)
• InChIKey: JHXBXTDWZOQGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.560099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1921208
• LogD (pH = 7.4): 3.189667
• Log P: 3.1922972
• Molar Refractivity: 112.6122 cm^3
• Polarizability: 37.30988 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.34
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5