N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 647323
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: n1(nccc1)c1cc(C(=O)NC(C2=CCCCC2)C)ccc1
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N3O/c1-14(15-7-3-2-4-8-15)20-18(22)16-9-5-10-17(13-16)21-12-6-11-19-21/h5-7,9-14H,2-4,8H2,1H3,(H,20,22)
• InChIKey: CNNVXOQJMSQFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[1-(1-cyclohexen-1-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.336556
• LogD (pH = 7.4): 3.3366125
• Log P: 3.3366132
• Molar Refractivity: 89.3316 cm^3
• Polarizability: 34.01157 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.41
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4