3-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 489718
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(=O)n(cnc2c1cccc2)CCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=c1n(CCc2[nH]nc(n2)CCc2ccccc2)cnc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c26-20-16-8-4-5-9-17(16)21-14-25(20)13-12-19-22-18(23-24-19)11-10-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,22,23,24)
• InChIKey: REIABTZXMSHTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2857502
• LogD (pH = 7.4): 3.2789834
• Log P: 3.2879095
• Molar Refractivity: 103.2439 cm^3
• Polarizability: 37.302486 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.58
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6