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

• ChemBase ID: 517268
• Molecular Formular: C22H25FN4OS
• Molecular Mass: 412.5235032
• Monoisotopic Mass: 412.17331066
• SMILES: n1(c(nnc1CNC(=O)Cc1ccccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C22H25FN4OS/c1-16(2)14-27-20(13-24-21(28)12-17-8-4-3-5-9-17)25-26-22(27)29-15-18-10-6-7-11-19(18)23/h3-11,16H,12-15H2,1-2H3,(H,24,28)
• InChIKey: RZPDOLFPKKWLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
• IUPAC Traditional name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
• Synonyms: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.718991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2902613
• LogD (pH = 7.4): 4.2902865
• Log P: 4.290289
• Molar Refractivity: 116.9464 cm^3
• Polarizability: 44.032963 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: 2.6
• LOG S: -6.15
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8