N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 750762
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C17H21N3O2/c1-12-7-8-16(22-12)14-11-15(20-19-14)17(21)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: PAVNSCRNAQFLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.696246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6396787
• LogD (pH = 7.4): 2.619068
• Log P: 2.6399496
• Molar Refractivity: 87.1758 cm^3
• Polarizability: 33.328846 Å^3
• Polar Surface Area: 70.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -3.97
• Polar Surface Area: 70.92 Å^2