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

• ChemBase ID: 683881
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1(c(nc(n1)C)CCn1c(=O)c2c(nc1)cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H19N5O/c1-14-6-5-7-16(12-14)25-19(22-15(2)23-25)10-11-24-13-21-18-9-4-3-8-17(18)20(24)26/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: NZYNDDSULRBDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2466338
• LogD (pH = 7.4): 3.248499
• Log P: 3.2485228
• Molar Refractivity: 103.6365 cm^3
• Polarizability: 37.975483 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -4.04
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 4