2-[2-(oxolan-3-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 494115
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1c(N2Cc3c(CC2)cccc3)cnn(c1=O)CCC1COCC1
• Canonical SMILES: O=c1cc(cnn1CCC1COCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c23-19-11-18(12-20-22(19)9-5-15-7-10-24-14-15)21-8-6-16-3-1-2-4-17(16)13-21/h1-4,11-12,15H,5-10,13-14H2
• InChIKey: WTVCOSXMPGSIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(oxolan-3-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(oxolan-3-yl)ethyl]pyridazin-3-one
• Synonyms: 5-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[2-(tetrahydrofuran-3-yl)ethyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7884734
• LogD (pH = 7.4): 1.7884749
• Log P: 1.7884749
• Molar Refractivity: 95.7675 cm^3
• Polarizability: 35.523205 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -3.01
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4