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

• ChemBase ID: 627487
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1cc(n2nccc2)ccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H29N5O3/c32-24-22(25(33)27-15-18-6-4-9-21(14-18)31-13-5-12-28-31)16-30(20-7-2-1-3-8-20)17-23(24)26(34)29-19-10-11-19/h4-6,9,12-14,16-17,19-20H,1-3,7-8,10-11,15H2,(H,27,33)(H,29,34)
• InChIKey: OIGLKIMCCXUBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.739822
• LogD (pH = 7.4): 2.7398787
• Log P: 2.7398794
• Molar Refractivity: 129.6972 cm^3
• Polarizability: 49.667194 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -8.04
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 7