N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 523567
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C15H14N6O2/c22-14-7-6-12(11-4-2-1-3-5-11)19-21(14)9-8-16-15(23)13-10-17-20-18-13/h1-7,10H,8-9H2,(H,16,23)(H,17,18,20)
• InChIKey: OAJVXEFDCCSVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.52
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.29

JChem

• Molar Refractivity: 85.5861 cm^3
• Polarizability: 30.754528 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.1611247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21949308
• LogD (pH = 7.4): -0.8068933
• Log P: 0.30290514