N3-cyclooctyl-N5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 623343
• Molecular Formular: C27H39N5O4
• Molecular Mass: 497.62966
• Monoisotopic Mass: 497.30020475
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCn1nc(cc1C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H39N5O4/c1-19-15-20(2)32(30-19)13-12-28-26(34)23-17-31(16-22-11-8-14-36-22)18-24(25(23)33)27(35)29-21-9-6-4-3-5-7-10-21/h15,17-18,21-22H,3-14,16H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: VUDJCWYTOHXOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.329282
• LogD (pH = 7.4): 2.3322244
• Log P: 2.332262
• Molar Refractivity: 149.702 cm^3
• Polarizability: 52.853397 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.58
• LOG S: -7.59
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 8