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

• ChemBase ID: 420774
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: n1([nH]c(=O)ccc1=O)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H13N5O2/c20-13-6-7-14(21)19(18-13)9-12-15-11(16-17-12)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,20)(H,15,16,17)
• InChIKey: NUGFAJOJKOZNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.909906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0594888
• LogD (pH = 7.4): 1.047162
• Log P: 1.0599796
• Molar Refractivity: 77.6955 cm^3
• Polarizability: 28.303022 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: 1.39
• LOG S: -2.45
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 4