N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 740564
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H18N4O3/c1-11-5-3-6-12(2)16(11)25-18-13(7-4-8-19-18)10-20-17(24)14-9-15(23)22-21-14/h3-9H,10H2,1-2H3,(H,20,24)(H2,21,22,23)
• InChIKey: NSMRGURIANULCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.962514
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.298806
• LogD (pH = 7.4): 0.6656167
• Log P: 1.8659186
• Molar Refractivity: 104.7582 cm^3
• Polarizability: 35.096867 Å^3
• Polar Surface Area: 92.35 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: 1.47
• LOG S: -2.92
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5