4-{[7-(3-methylbut-2-en-1-yl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole

• ChemBase ID: 677272
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n12c(nnc1C1CCOCC1)CN(CC2Cc1nc[nH]c1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC(Cc2c[nH]cn2)n2c(C1)nnc2C1CCOCC1)C
• InChI: InChI=1S/C19H28N6O/c1-14(2)3-6-24-11-17(9-16-10-20-13-21-16)25-18(12-24)22-23-19(25)15-4-7-26-8-5-15/h3,10,13,15,17H,4-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: PAGGNWGAKBNWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[7-(3-methylbut-2-en-1-yl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 4-{[7-(3-methylbut-2-en-1-yl)-3-(oxan-4-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• Synonyms: 5-(1H-imidazol-4-ylmethyl)-7-(3-methyl-2-buten-1-yl)-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0671493
• LogD (pH = 7.4): 0.72456694
• Log P: 0.8506099
• Molar Refractivity: 103.7508 cm^3
• Polarizability: 38.739925 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.63
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5