2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 636227
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(c(nc(n1)CC(=O)N)CCn1nccc1C)c1cc2c(cc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1nccc1C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H22N6O/c1-13-7-9-21-24(13)10-8-19-22-18(12-17(20)26)23-25(19)16-6-5-14-3-2-4-15(14)11-16/h5-7,9,11H,2-4,8,10,12H2,1H3,(H2,20,26)
• InChIKey: HPJOQLMXYHJZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.739456 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.470018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.408504
• LogD (pH = 7.4): 2.4089499
• Log P: 2.4089553
• Molar Refractivity: 111.9578 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.77