1-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 694284
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)Cn1c(=O)cccc1
• Canonical SMILES: O=c1ccccn1Cc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H16N4O/c22-17-7-3-4-8-20(17)11-16-18-12-19-21(16)15-9-13-5-1-2-6-14(13)10-15/h1-8,12,15H,9-11H2
• InChIKey: BNACYYVCSYMDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]methyl}pyridin-2-one
• Synonyms: 1-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8919009
• LogD (pH = 7.4): 1.8923028
• Log P: 1.8923079
• Molar Refractivity: 97.3065 cm^3
• Polarizability: 31.449919 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -2.59
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 3