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

• ChemBase ID: 636481
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1c(noc1C1CCCC1)Cn1c(=O)cc(cn1)N1CCNCC1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)C1CCCC1)N1CCNCC1
• InChI: InChI=1S/C16H22N6O2/c23-15-9-13(21-7-5-17-6-8-21)10-18-22(15)11-14-19-16(24-20-14)12-3-1-2-4-12/h9-10,12,17H,1-8,11H2
• InChIKey: ZSEFLVYTNZNJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1131885
• LogD (pH = 7.4): -0.5521082
• Log P: 0.98456705
• Molar Refractivity: 91.0885 cm^3
• Polarizability: 33.37105 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: 0.38
• LOG S: -1.93
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4