5-[benzyl(methyl)amino]-2-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 546509
• Molecular Formular: C19H16F3N3O
• Molecular Mass: 359.3450496
• Monoisotopic Mass: 359.12454681
• SMILES: c1c(=O)n(ncc1N(Cc1ccccc1)C)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cc(F)c(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C19H16F3N3O/c1-24(11-13-5-3-2-4-6-13)15-9-18(26)25(23-10-15)12-14-7-16(20)19(22)17(21)8-14/h2-10H,11-12H2,1H3
• InChIKey: WUEJKCHHEMMFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(methyl)amino]-2-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[benzyl(methyl)amino]-2-[(3,4,5-trifluorophenyl)methyl]pyridazin-3-one
• Synonyms: 5-[benzyl(methyl)amino]-2-(3,4,5-trifluorobenzyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4793785
• LogD (pH = 7.4): 3.4793785
• Log P: 3.4793785
• Molar Refractivity: 94.4262 cm^3
• Polarizability: 33.986656 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.31
• LOG S: -4.65
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5