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

• ChemBase ID: 551891
• Molecular Formular: C23H27FN4O3S
• Molecular Mass: 458.5488832
• Monoisotopic Mass: 458.17878996
• SMILES: n1(c(nnc1CNC(=O)c1c(cc(cc1)OC)OC)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C23H27FN4O3S/c1-15(2)13-28-21(26-27-23(28)32-14-16-7-5-6-8-19(16)24)12-25-22(29)18-10-9-17(30-3)11-20(18)31-4/h5-11,15H,12-14H2,1-4H3,(H,25,29)
• InChIKey: XMLDXALPDGRXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9947536
• LogD (pH = 7.4): 3.9947805
• Log P: 3.994781
• Molar Refractivity: 125.8214 cm^3
• Polarizability: 47.051086 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.32
• LOG S: -6.48
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7