N-[1-(4-fluorophenyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 325319
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H21FN4O/c1-15(17-9-11-18(21)12-10-17)22-20(26)19-14-25(24-23-19)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,22,26)
• InChIKey: YGQAXVKYQNVZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2218494
• LogD (pH = 7.4): 4.2218356
• Log P: 4.22185
• Molar Refractivity: 110.1379 cm^3
• Polarizability: 37.00081 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -6.29
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7