4-benzyl-3-[1-(9H-purin-6-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 534581
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8O/c28-19-25-24-17(27(19)10-13-4-2-1-3-5-13)14-6-8-26(9-7-14)18-15-16(21-11-20-15)22-12-23-18/h1-5,11-12,14H,6-10H2,(H,25,28)(H,20,21,22,23)
• InChIKey: RTKQWBUGVIZEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(9H-purin-6-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.754336
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.978656
• LogD (pH = 7.4): 2.0855532
• Log P: 2.0907042
• Molar Refractivity: 104.7406 cm^3
• Polarizability: 39.293495 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.91
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 4