1-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 827414
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: n1([nH]c(=O)ccc1=O)Cc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1nc([nH]n1)Cn1[nH]c(=O)ccc1=O)C
• InChI: InChI=1S/C11H15N5O2/c1-7(2)5-8-12-9(14-13-8)6-16-11(18)4-3-10(17)15-16/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,12,13,14)
• InChIKey: XCIOESYJEDFESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• Synonyms: 1-[(3-isobutyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.075134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62945217
• LogD (pH = 7.4): 0.55028886
• Log P: 0.63100207
• Molar Refractivity: 66.7501 cm^3
• Polarizability: 24.278877 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.11
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 4