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

• ChemBase ID: 755765
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C27H33N5O3/c1-19(2)31-17-23(26(34)28-15-20-8-4-3-5-9-20)25(33)24(18-31)27(35)29-16-21-10-6-11-22(14-21)32-13-7-12-30-32/h6-7,10-14,17-20H,3-5,8-9,15-16H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: WLXCUTOPCWKBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.849678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.362653
• LogD (pH = 7.4): 3.3627098
• Log P: 3.3627105
• Molar Refractivity: 136.3842 cm^3
• Polarizability: 52.234947 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: 2.84
• LOG S: -7.48
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 7