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

• ChemBase ID: 523662
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(c1nc(n[nH]1)Cc1ccccc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)cccc2)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-13(24-12-20-16-10-6-5-9-15(16)19(24)25)18-21-17(22-23-18)11-14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,21,22,23)
• InChIKey: BFYJTCGYIVWLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.892531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2001183
• LogD (pH = 7.4): 3.1880133
• Log P: 3.2013857
• Molar Refractivity: 98.4374 cm^3
• Polarizability: 35.534138 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.33
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4