N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 677307
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(C2=CCCCC2)C)cc1
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C17H20N4O/c1-13(14-5-3-2-4-6-14)20-17(22)15-7-9-16(10-8-15)21-11-18-19-12-21/h5,7-13H,2-4,6H2,1H3,(H,20,22)
• InChIKey: WNWHAPHBBLDDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0533714
• LogD (pH = 7.4): 2.053506
• Log P: 2.0535076
• Molar Refractivity: 99.1345 cm^3
• Polarizability: 33.127197 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.74
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4