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

• ChemBase ID: 564423
• Molecular Formular: C12H17N5O3
• Molecular Mass: 279.29508
• Monoisotopic Mass: 279.13313943
• SMILES: n1c(noc1CN(C(=O)C1=NNC(=O)CC1)C)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN(C(=O)C1=NNC(=O)CC1)C)C
• InChI: InChI=1S/C12H17N5O3/c1-7(2)11-13-10(20-16-11)6-17(3)12(19)8-4-5-9(18)15-14-8/h7H,4-6H2,1-3H3,(H,15,18)
• InChIKey: SYBLILPYSSFAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85351384
• LogD (pH = 7.4): 0.8534915
• Log P: 0.8535142
• Molar Refractivity: 71.1594 cm^3
• Polarizability: 26.342348 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.74
• LOG S: -1.06
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 4