N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 685531
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O3/c1-8-4-9(2)16-14(20)12(8)13(19)15-6-10-5-11(7-21-3)18-17-10/h4-5H,6-7H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: TZRZMGLKRMDKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.62786037
• LogD (pH = 7.4): -0.6279286
• Log P: -0.62782073
• Molar Refractivity: 80.162 cm^3
• Polarizability: 29.333357 Å^3
• Polar Surface Area: 96.11 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: -0.83
• LOG S: -1.92
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5