3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase ID: 382081
• Molecular Formular: C14H19F3N4O3
• Molecular Mass: 348.3208696
• Monoisotopic Mass: 348.14092515
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CC(F)(F)F)cnn(c1=O)C
• Canonical SMILES: O=C(CC(F)(F)F)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H19F3N4O3/c1-20-13(23)6-10(8-19-20)21-4-5-24-11(9-21)2-3-18-12(22)7-14(15,16)17/h6,8,11H,2-5,7,9H2,1H3,(H,18,22)
• InChIKey: IZNKKIRKVZPARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• Synonyms: 3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.798049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4096246
• LogD (pH = 7.4): -0.40978885
• Log P: -0.4096215
• Molar Refractivity: 81.1149 cm^3
• Polarizability: 29.355953 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.25
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5