N,5,6-trimethyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 313350
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-12-10-16(19(25)21-13(12)2)20(26)24(4)14(3)17-11-18(23-22-17)15-8-6-5-7-9-15/h5-11,14H,1-4H3,(H,21,25)(H,22,23)
• InChIKey: NJEJMPHTHDVTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5,6-trimethyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,5,6-trimethyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyridine-3-carboxamide
• Synonyms: N,5,6-trimethyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.875869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9360232
• LogD (pH = 7.4): 1.9359357
• Log P: 1.9360682
• Molar Refractivity: 103.1217 cm^3
• Polarizability: 39.54129 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -3.16
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4