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

• ChemBase ID: 447074
• Molecular Formular: C26H25FN4O2S
• Molecular Mass: 476.5657032
• Monoisotopic Mass: 476.16822528
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1ccc(cc1)OC)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C26H25FN4O2S/c1-31-24(29-30-26(31)34-17-20-10-6-7-11-22(20)27)23(16-18-8-4-3-5-9-18)28-25(32)19-12-14-21(33-2)15-13-19/h3-15,23H,16-17H2,1-2H3,(H,28,32)
• InChIKey: LILVLSMDZRVLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.133215
• LogD (pH = 7.4): 5.1332393
• Log P: 5.1332397
• Molar Refractivity: 134.7269 cm^3
• Polarizability: 50.404617 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.79
• LOG S: -7.26
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8