2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 617741
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1c(Cn2c(=O)cc(cn2)N2CCNCC2)onc1c1ccccc1
• Canonical SMILES: O=c1cc(cnn1Cc1onc(n1)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H18N6O2/c24-16-10-14(22-8-6-18-7-9-22)11-19-23(16)12-15-20-17(21-25-15)13-4-2-1-3-5-13/h1-5,10-11,18H,6-9,12H2
• InChIKey: LETDZYURTICMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-(piperazin-1-yl)pyridazin-3-one
• Synonyms: 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-(1-piperazinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.825524
• LogD (pH = 7.4): -0.26444414
• Log P: 1.2722311
• Molar Refractivity: 105.274 cm^3
• Polarizability: 35.20274 Å^3
• Polar Surface Area: 86.86 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: -0.04
• LOG S: -2.95
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4