N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide

• ChemBase ID: 843702
• Molecular Formular: C22H23FN4OS
• Molecular Mass: 410.5076232
• Monoisotopic Mass: 410.1576606
• SMILES: n1(c(nnc1CCNC(=O)C1CC1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)C2CC2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C22H23FN4OS/c1-15-4-2-3-5-17(15)14-29-22-26-25-20(12-13-24-21(28)16-6-7-16)27(22)19-10-8-18(23)9-11-19/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,24,28)
• InChIKey: HJEKBAZZSQFFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide
• Synonyms: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3998084
• LogD (pH = 7.4): 4.399834
• Log P: 4.3998346
• Molar Refractivity: 125.717 cm^3
• Polarizability: 43.982735 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -6.7
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8