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

• ChemBase ID: 613612
• Molecular Formular: C29H28FN5O2S
• Molecular Mass: 529.6283232
• Monoisotopic Mass: 529.19477438
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCc1ccccc1C
• InChI: InChI=1S/C29H28FN5O2S/c1-20-5-2-3-6-22(20)19-38-29-33-32-26(35(29)25-14-10-23(30)11-15-25)16-17-31-28(37)21-8-12-24(13-9-21)34-18-4-7-27(34)36/h2-3,5-6,8-15H,4,7,16-19H2,1H3,(H,31,37)
• InChIKey: OIDUVHYOACXKHY-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}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.802966
• LogD (pH = 7.4): 4.802992
• Log P: 4.8029923
• Molar Refractivity: 159.8625 cm^3
• Polarizability: 56.39851 Å^3
• Polar Surface Area: 80.12 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: 4.06
• LOG S: -8.91
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9