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

• ChemBase ID: 420475
• Molecular Formular: C15H20N8
• Molecular Mass: 312.3729
• Monoisotopic Mass: 312.18109268
• SMILES: n1(c(nc(n1)CC(C)C)CCc1nc([nH]n1)N)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCc1n[nH]c(n1)N)c1ccccn1)C
• InChI: InChI=1S/C15H20N8/c1-10(2)9-12-18-14(7-6-11-19-15(16)21-20-11)23(22-12)13-5-3-4-8-17-13/h3-5,8,10H,6-7,9H2,1-2H3,(H3,16,19,20,21)
• InChIKey: GPDNPOLMWJCMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.569246
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8055327
• LogD (pH = 7.4): 2.8571942
• Log P: 2.8581848
• Molar Refractivity: 90.5592 cm^3
• Polarizability: 32.445114 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.66
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 6