2-methyl-N-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline

• ChemBase ID: 528732
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1(c(nc(n1)CC(C)C)CNc1c(C)cccc1)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CNc1ccccc1C)c1ccccn1)C
• InChI: InChI=1S/C19H23N5/c1-14(2)12-17-22-19(13-21-16-9-5-4-8-15(16)3)24(23-17)18-10-6-7-11-20-18/h4-11,14,21H,12-13H2,1-3H3
• InChIKey: WFJHWNIQJKOQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline
• IUPAC Traditional name: 2-methyl-N-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}aniline
• Synonyms: N-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-methylaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.567806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5544252
• LogD (pH = 7.4): 4.5551176
• Log P: 4.555126
• Molar Refractivity: 99.3259 cm^3
• Polarizability: 36.58805 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.51
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6