2-[2-(1H-pyrrol-1-yl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 752225
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCn1cccc1
• Canonical SMILES: O=c1cc(cnn1CCn1cccc1)N1CCCC1
• InChI: InChI=1S/C14H18N4O/c19-14-11-13(17-7-3-4-8-17)12-15-18(14)10-9-16-5-1-2-6-16/h1-2,5-6,11-12H,3-4,7-10H2
• InChIKey: UDUNDYMQUBDCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-pyrrol-1-yl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(pyrrol-1-yl)ethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 5-(1-pyrrolidinyl)-2-[2-(1H-pyrrol-1-yl)ethyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1134034
• LogD (pH = 7.4): 1.1134049
• Log P: 1.113405
• Molar Refractivity: 75.8373 cm^3
• Polarizability: 27.826397 Å^3
• Polar Surface Area: 40.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.28
• LOG S: -2.17
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4