5-methoxy-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 772408
• Molecular Formular: C16H19F3N4O3
• Molecular Mass: 372.3422696
• Monoisotopic Mass: 372.14092515
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cc(=O)c(c[nH]1)OC)C)C(F)(F)F
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H19F3N4O3/c1-9(8-23-14(16(17,18)19)4-10(2)22-23)6-21-15(25)11-5-12(24)13(26-3)7-20-11/h4-5,7,9H,6,8H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: GKKXVIQYKCYYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.29059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8817784
• LogD (pH = 7.4): 0.876909
• Log P: 0.88219863
• Molar Refractivity: 101.0761 cm^3
• Polarizability: 32.352665 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 7