3-[1-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase ID: 768063
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(nc(nc1CCC(=O)N)c1cnccc1)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)CCc1nc(nn1c1cccc2c1CCC2)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c20-17(25)9-10-18-22-19(14-6-3-11-21-12-14)23-24(18)16-8-2-5-13-4-1-7-15(13)16/h2-3,5-6,8,11-12H,1,4,7,9-10H2,(H2,20,25)
• InChIKey: JAXUDBPIBFKVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC Traditional name: 3-[2-(2,3-dihydro-1H-inden-4-yl)-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]propanamide
• Synonyms: 3-[1-(2,3-dihydro-1H-inden-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6003377
• LogD (pH = 7.4): 2.6069646
• Log P: 2.60705
• Molar Refractivity: 106.8854 cm^3
• Polarizability: 37.27828 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.13
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5