N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 495494
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1ccccc1c1nc[nH]n1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-17(2)15-26(14-8-11-18-9-4-3-5-10-18)22(27)20-13-7-6-12-19(20)21-23-16-24-25-21/h3-13,16-17H,14-15H2,1-2H3,(H,23,24,25)/b11-8+
• InChIKey: WFUPTCZQYXDQSH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-isobutyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8688245
• LogD (pH = 7.4): 4.853275
• Log P: 4.8690667
• Molar Refractivity: 121.8778 cm^3
• Polarizability: 41.70627 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7