N-[1-(4-fluorophenyl)propyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 370574
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C20H21FN4O/c1-3-18(15-8-10-17(21)11-9-15)22-20(26)19-13-25(24-23-19)12-16-7-5-4-6-14(16)2/h4-11,13,18H,3,12H2,1-2H3,(H,22,26)
• InChIKey: SJNRIHURYMCKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)propyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)propyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)propyl]-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.814824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5245633
• LogD (pH = 7.4): 4.524549
• Log P: 4.524564
• Molar Refractivity: 110.3471 cm^3
• Polarizability: 36.99803 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -5.25
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5