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

• ChemBase ID: 839136
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n12c(nnc1C1CCOCC1)CN(CC2Cc1nc[nH]c1)C
• Canonical SMILES: CN1Cc2nnc(n2C(C1)Cc1nc[nH]c1)C1CCOCC1
• InChI: InChI=1S/C15H22N6O/c1-20-8-13(6-12-7-16-10-17-12)21-14(9-20)18-19-15(21)11-2-4-22-5-3-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,17)
• InChIKey: HNNITKCAIXXTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[7-methyl-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-methyl-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-methyl-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.337792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2415874
• LogD (pH = 7.4): -0.9021348
• Log P: -0.5106362
• Molar Refractivity: 84.6326 cm^3
• Polarizability: 31.635025 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -0.92
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3