propyl 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}acetate

• ChemBase ID: 695873
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)OCCC
• Canonical SMILES: CCCOC(=O)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H21N3O3/c1-3-9-23-17(22)13-20-16(21)10-15(11-18-20)19(2)12-14-7-5-4-6-8-14/h4-8,10-11H,3,9,12-13H2,1-2H3
• InChIKey: LWCAVMHWYMUVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}acetate
• IUPAC Traditional name: propyl 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}acetate
• Synonyms: propyl [4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8300071
• LogD (pH = 7.4): 1.8300072
• Log P: 1.8300072
• Molar Refractivity: 89.2907 cm^3
• Polarizability: 33.459396 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.0
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8