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

• ChemBase ID: 522370
• Molecular Formular: C22H22FN5O2S
• Molecular Mass: 439.5057832
• Monoisotopic Mass: 439.14782419
• SMILES: n1(c(nnc1CCNC(=O)c1cc(N2C(=O)CCC2)ccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H22FN5O2S/c1-31-22-26-25-19(28(22)17-9-7-16(23)8-10-17)11-12-24-21(30)15-4-2-5-18(14-15)27-13-3-6-20(27)29/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H,24,30)
• InChIKey: YGRRTSLVXXBLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.662546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.668847
• LogD (pH = 7.4): 2.6688755
• Log P: 2.6688757
• Molar Refractivity: 130.1595 cm^3
• Polarizability: 45.067593 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -6.81
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6