5-[benzyl(methyl)amino]-2-(2-hydroxypropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 502546
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(O)C
• Canonical SMILES: CC(Cn1ncc(cc1=O)N(Cc1ccccc1)C)O
• InChI: InChI=1S/C15H19N3O2/c1-12(19)10-18-15(20)8-14(9-16-18)17(2)11-13-6-4-3-5-7-13/h3-9,12,19H,10-11H2,1-2H3
• InChIKey: UBWRHYWKVSEAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(methyl)amino]-2-(2-hydroxypropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[benzyl(methyl)amino]-2-(2-hydroxypropyl)pyridazin-3-one
• Synonyms: 5-[benzyl(methyl)amino]-2-(2-hydroxypropyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Log P: 1.0532725
• Molar Refractivity: 79.8755 cm^3
• Polarizability: 29.621296 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.199519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0532717
• LogD (pH = 7.4): 1.0532725

供应商提供(Chembridge)

• Log P: 1.24
• LOG S: -2.25
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1