(4-phenylbutan-2-yl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase ID: 558265
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1c(n[nH]c1CCNC(CCc1ccccc1)C)c1cnccc1
• Canonical SMILES: CC(CCc1ccccc1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N5/c1-15(9-10-16-6-3-2-4-7-16)21-13-11-18-22-19(24-23-18)17-8-5-12-20-14-17/h2-8,12,14-15,21H,9-11,13H2,1H3,(H,22,23,24)
• InChIKey: DCWSJVRKSDOCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylbutan-2-yl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC Traditional name: (4-phenylbutan-2-yl)({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• Synonyms: (1-methyl-3-phenylpropyl)[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.62
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.1290609
• LogD (pH = 7.4): 0.9657694
• Log P: 2.4759622
• Molar Refractivity: 107.8355 cm^3
• Polarizability: 37.678513 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.119106
• H Acceptors: 4