6-[1-(1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 627042
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: n1(c(nc(n1)C1CCOCC1)c1[nH]c(=O)ccc1)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=c1cccc([nH]1)c1nc(nn1c1nc2c([nH]1)cccc2)C1CCOCC1
• InChI: InChI=1S/C19H18N6O2/c26-16-7-3-6-15(20-16)18-23-17(12-8-10-27-11-9-12)24-25(18)19-21-13-4-1-2-5-14(13)22-19/h1-7,12H,8-11H2,(H,20,26)(H,21,22)
• InChIKey: GPBQAWJXHOGKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[2-(1H-1,3-benzodiazol-2-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• Synonyms: 6-[1-(1H-benzimidazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.325545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7336588
• LogD (pH = 7.4): 1.7706889
• Log P: 1.7716612
• Molar Refractivity: 102.5003 cm^3
• Polarizability: 38.534554 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -3.12
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 3