N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase ID: 418874
• Molecular Formular: C16H17FN4O4
• Molecular Mass: 348.3289832
• Monoisotopic Mass: 348.12338326
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCCn1[nH]c(=O)ccc1=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O4/c17-12-3-1-11(2-4-12)16(25)19-8-7-13(22)18-9-10-21-15(24)6-5-14(23)20-21/h1-6H,7-10H2,(H,18,22)(H,19,25)(H,20,23)
• InChIKey: GMZVTEBPQFACDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]amino}-3-oxopropyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.40143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8398209
• LogD (pH = 7.4): -0.8401992
• Log P: -0.83981586
• Molar Refractivity: 87.3315 cm^3
• Polarizability: 32.2439 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.06
• LOG S: -2.65
• Polar Surface Area: 113.06 Å^2
• Rotatable Bonds: 7