4-(4-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-oxobutanamide

• ChemBase ID: 515901
• Molecular Formular: C21H21FN4O3S
• Molecular Mass: 428.4798432
• Monoisotopic Mass: 428.13183977
• SMILES: n1(c(nnc1CNC(=O)CCC(=O)c1ccc(cc1)F)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O3S/c1-29-17-9-7-16(8-10-17)26-19(24-25-21(26)30-2)13-23-20(28)12-11-18(27)14-3-5-15(22)6-4-14/h3-10H,11-13H2,1-2H3,(H,23,28)
• InChIKey: JDTULYVXZFLLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-oxobutanamide
• IUPAC Traditional name: 4-(4-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-4-oxobutanamide
• Synonyms: 4-(4-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.490857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6703243
• LogD (pH = 7.4): 2.6703365
• Log P: 2.6703398
• Molar Refractivity: 125.089 cm^3
• Polarizability: 43.70667 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -5.28
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7