1-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 713327
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1nc(cn1CCn1[nH]c(=O)ccc1=O)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)CCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H19N5O2/c1-13(14-5-3-2-4-6-14)11-15-12-21(20-18-15)9-10-22-17(24)8-7-16(23)19-22/h2-8,12-13H,9-11H2,1H3,(H,19,23)
• InChIKey: SYPRJAIEMPESHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.369956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5557086
• LogD (pH = 7.4): 1.5553062
• Log P: 1.5557183
• Molar Refractivity: 101.3605 cm^3
• Polarizability: 33.742245 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.75
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 6