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

• ChemBase ID: 866184
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C16H19N3O3/c1-18(9-8-13-6-4-3-5-7-13)14-10-15(20)19(17-11-14)12-16(21)22-2/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: FLZCPRAQRLUCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2393379
• LogD (pH = 7.4): 1.239338
• Log P: 1.239338
• Molar Refractivity: 84.7731 cm^3
• Polarizability: 31.54955 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -2.28
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7