2-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 722379
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1c(=O)n(ncc1N1CCCC1)Cc1cnccc1
• Canonical SMILES: O=c1cc(cnn1Cc1cccnc1)N1CCCC1
• InChI: InChI=1S/C14H16N4O/c19-14-8-13(17-6-1-2-7-17)10-16-18(14)11-12-4-3-5-15-9-12/h3-5,8-10H,1-2,6-7,11H2
• InChIKey: QAMIOUMAOGHFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 2-(3-pyridinylmethyl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44463778
• LogD (pH = 7.4): 0.5139456
• Log P: 0.5149246
• Molar Refractivity: 74.5485 cm^3
• Polarizability: 27.375471 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.88
• LOG S: -0.52
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3