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

• ChemBase ID: 704676
• Molecular Formular: C20H21FN4O4S
• Molecular Mass: 432.4685432
• Monoisotopic Mass: 432.12675439
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SC)c1ccc(cc1)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCc1nnc(n1c1ccc(cc1)F)SC
• InChI: InChI=1S/C20H21FN4O4S/c1-27-15-10-9-14(17(28-2)18(15)29-3)19(26)22-11-16-23-24-20(30-4)25(16)13-7-5-12(21)6-8-13/h5-10H,11H2,1-4H3,(H,22,26)
• InChIKey: GUSUVXSRBOFACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.758552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6300545
• LogD (pH = 7.4): 2.6300695
• Log P: 2.63007
• Molar Refractivity: 123.9755 cm^3
• Polarizability: 42.994343 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -5.79
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 4