1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase ID: 334919
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C1(C(=O)NCCn2nccc2)(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C18H23N3O/c22-17(19-13-15-21-14-7-12-20-21)18(10-5-2-6-11-18)16-8-3-1-4-9-16/h1,3-4,7-9,12,14H,2,5-6,10-11,13,15H2,(H,19,22)
• InChIKey: IISWNCUPFDGLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-phenyl-N-[2-(pyrazol-1-yl)ethyl]cyclohexane-1-carboxamide
• Synonyms: 1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.552306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2261565
• LogD (pH = 7.4): 3.2262876
• Log P: 3.2262893
• Molar Refractivity: 98.1532 cm^3
• Polarizability: 33.783733 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -3.83
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5