6-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 558606
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(N1C(C=CC1)CCCC)C1=NNC(=O)CC1
• Canonical SMILES: CCCCC1C=CCN1C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C13H19N3O2/c1-2-3-5-10-6-4-9-16(10)13(18)11-7-8-12(17)15-14-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,15,17)
• InChIKey: LDRXABZNVSEJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3616291
• LogD (pH = 7.4): 1.3616076
• Log P: 1.3616296
• Molar Refractivity: 69.2723 cm^3
• Polarizability: 26.139894 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.2
• LOG S: -2.16
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4