3-{5-[2-(1H-pyrrol-1-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 705613
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1c(onc1c1nnccc1)C(n1cccc1)(C)C
• Canonical SMILES: CC(n1cccc1)(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C13H13N5O/c1-13(2,18-8-3-4-9-18)12-15-11(17-19-12)10-6-5-7-14-16-10/h3-9H,1-2H3
• InChIKey: BCNYWJOWRKEIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-pyrrol-1-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[2-(pyrrol-1-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[1-methyl-1-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1118534
• LogD (pH = 7.4): 2.1118553
• Log P: 2.1118553
• Molar Refractivity: 82.2219 cm^3
• Polarizability: 26.702274 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -2.63
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3