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

• ChemBase ID: 829241
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: n1c(oc(n1)CNC(=O)C1=NNC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H13N5O3/c20-11-7-6-10(16-17-11)13(21)15-8-12-18-19-14(22-12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,21)(H,17,20)
• InChIKey: CYRFHRKPCWHHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24212286
• LogD (pH = 7.4): -0.24215354
• Log P: -0.24212244
• Molar Refractivity: 87.848 cm^3
• Polarizability: 29.25059 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.78
• LOG S: -1.17
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 4