6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 771364
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: n1c(noc1CN(C(=O)C1=NNC(=O)CC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C1=NNC(=O)CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-2-10-22(17(24)13-8-9-14(23)20-19-13)11-15-18-16(21-25-15)12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,20,23)
• InChIKey: NIFHORMBWOEQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-allyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2420697
• LogD (pH = 7.4): 2.2420473
• Log P: 2.24207
• Molar Refractivity: 101.9074 cm^3
• Polarizability: 34.496662 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.39
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 6