N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 331312
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H27N5O3/c1-4-24-22(30)19-14-27(13-16(2)3)15-20(21(19)29)23(31)25-12-17-7-5-8-18(11-17)28-10-6-9-26-28/h5-11,14-16H,4,12-13H2,1-3H3,(H,24,30)(H,25,31)
• InChIKey: LSRMYJOEMLKVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: N-ethyl-1-isobutyl-4-oxo-N'-[3-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.076098
• LogD (pH = 7.4): 2.0761547
• Log P: 2.0761554
• Molar Refractivity: 119.9646 cm^3
• Polarizability: 45.599174 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -6.64
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 6