N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 569608
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1([nH]nnc1)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1cnn[nH]1)/CCC=C(C)C
• InChI: InChI=1S/C13H20N4O/c1-10(2)5-4-6-11(3)7-8-14-13(18)12-9-15-17-16-12/h5,7,9H,4,6,8H2,1-3H3,(H,14,18)(H,15,16,17)/b11-7+
• InChIKey: QEDYHYICLOBEMG-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.157751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8278315
• LogD (pH = 7.4): 0.79985005
• Log P: 1.9118319
• Molar Refractivity: 74.8758 cm^3
• Polarizability: 27.035946 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -3.41
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6