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

• ChemBase ID: 571214
• Molecular Formular: C17H16ClN5O2
• Molecular Mass: 357.79424
• Monoisotopic Mass: 357.09925246
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(c(=O)[nH]c1)Cl)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-10(22-16(24)12-7-14(18)17(25)20-8-12)13-9-21-23(11(13)2)15-5-3-4-6-19-15/h3-10H,1-2H3,(H,20,25)(H,22,24)
• InChIKey: KGXBYCVLKZVBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3324512
• LogD (pH = 7.4): 1.3271728
• Log P: 1.3326479
• Molar Refractivity: 96.2541 cm^3
• Polarizability: 35.431656 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.28
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4