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

• ChemBase ID: 543058
• Molecular Formular: C18H16F2N4OS
• Molecular Mass: 374.4076464
• Monoisotopic Mass: 374.10128859
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H16F2N4OS/c1-24-16(10-21-17(25)14-4-2-3-5-15(14)20)22-23-18(24)26-11-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3,(H,21,25)
• InChIKey: KBMDZJYIVZXLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.2085211
• Log P: 3.2085223
• Molar Refractivity: 99.3672 cm^3
• Polarizability: 36.194622 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.090657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2084932

供应商提供(Chembridge)

• Log P: 1.64
• LOG S: -6.43
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1