N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 404664
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C19H24N4O/c24-19(20-13-11-16-7-3-1-4-8-16)18-15-23(22-21-18)14-12-17-9-5-2-6-10-17/h2,5-7,9-10,15H,1,3-4,8,11-14H2,(H,20,24)
• InChIKey: PXCGEDNMKMNUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5688493
• LogD (pH = 7.4): 3.5688317
• Log P: 3.5688498
• Molar Refractivity: 107.5621 cm^3
• Polarizability: 35.983116 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -5.87
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7