N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 497623
• Molecular Formular: C23H24N6O2
• Molecular Mass: 416.47566
• Monoisotopic Mass: 416.19607404
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C23H24N6O2/c1-31-20-9-7-18(8-10-20)15-29-16-22(26-27-29)23(30)25-21(19-5-3-2-4-6-19)11-13-28-14-12-24-17-28/h2-10,12,14,16-17,21H,11,13,15H2,1H3,(H,25,30)
• InChIKey: JJUFBRZYUPHFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.809338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2655077
• LogD (pH = 7.4): 2.729667
• Log P: 2.7983253
• Molar Refractivity: 129.086 cm^3
• Polarizability: 44.5019 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.35
• LOG S: -5.52
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8