1-[(2E)-3-phenylprop-2-en-1-yl]-N-[3-(propan-2-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 402363
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1nnn(c1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-15(2)24-13-7-11-19-18(23)17-14-22(21-20-17)12-6-10-16-8-4-3-5-9-16/h3-6,8-10,14-15H,7,11-13H2,1-2H3,(H,19,23)/b10-6+
• InChIKey: OKUVFRLZOTTYNI-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[3-(propan-2-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-isopropoxypropyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6011524
• LogD (pH = 7.4): 2.6011345
• Log P: 2.6011527
• Molar Refractivity: 106.929 cm^3
• Polarizability: 35.795456 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -5.37
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8