N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 743100
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1c([nH]nc1)c1ccc(C(=O)N(C/C=C/c2ccccc2)CCCC)cc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(cc1)c1ncn[nH]1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-2-3-15-26(16-7-10-18-8-5-4-6-9-18)22(27)20-13-11-19(12-14-20)21-23-17-24-25-21/h4-14,17H,2-3,15-16H2,1H3,(H,23,24,25)/b10-7+
• InChIKey: GFDRKXJUCHRHIF-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-4-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.247758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5710964
• LogD (pH = 7.4): 4.515804
• Log P: 4.5719604
• Molar Refractivity: 121.6977 cm^3
• Polarizability: 41.69392 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.33
• LOG S: -5.52
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8