N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 439504
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(C(=O)NCc2n[nH]c3c2CCCCC3)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H18N4O2/c20-14-7-6-10(8-16-14)15(21)17-9-13-11-4-2-1-3-5-12(11)18-19-13/h6-8H,1-5,9H2,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: ZDJKYYPTNIDEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587983
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6395783
• LogD (pH = 7.4): 0.6394438
• Log P: 0.63969475
• Molar Refractivity: 80.6559 cm^3
• Polarizability: 29.577503 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.5
• LOG S: -1.72
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3