N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 776518
• Molecular Formular: C16H14FN5O3
• Molecular Mass: 343.3124632
• Monoisotopic Mass: 343.10806755
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H14FN5O3/c17-11-3-1-2-10(8-11)15-12(9-19-20-15)16(25)18-6-7-22-14(24)5-4-13(23)21-22/h1-5,8-9H,6-7H2,(H,18,25)(H,19,20)(H,21,23)
• InChIKey: XVPZVOCFKCOEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5821705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36565644
• LogD (pH = 7.4): 0.3629528
• Log P: 0.3657143
• Molar Refractivity: 88.2802 cm^3
• Polarizability: 33.163876 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -2.97
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 5