N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 424995
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: N1=C(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)CCC(=O)N1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C18H18N4O4/c1-25-14-6-2-3-7-15(14)26-18-12(5-4-10-19-18)11-20-17(24)13-8-9-16(23)22-21-13/h2-7,10H,8-9,11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: YYHCAQKVIHDFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.626355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3978451
• LogD (pH = 7.4): 1.3978786
• Log P: 1.3979021
• Molar Refractivity: 93.3544 cm^3
• Polarizability: 35.786854 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -4.45
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 5