N,1-bis(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 348142
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCCCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c26-21(22-15-7-13-18-9-3-1-4-10-18)20-17-25(24-23-20)16-8-14-19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13-16H2,(H,22,26)
• InChIKey: BHAMOKCWIJVHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-bis(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,1-bis(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N,1-bis(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3958025
• LogD (pH = 7.4): 4.395785
• Log P: 4.3958025
• Molar Refractivity: 114.8587 cm^3
• Polarizability: 39.18603 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -6.43
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9