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

• ChemBase ID: 553518
• Molecular Formular: C20H23FN4OS2
• Molecular Mass: 418.5512232
• Monoisotopic Mass: 418.1297316
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2sccc2C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C20H23FN4OS2/c1-13(2)11-25-17(10-22-19(26)18-14(3)8-9-27-18)23-24-20(25)28-12-15-6-4-5-7-16(15)21/h4-9,13H,10-12H2,1-3H3,(H,22,26)
• InChIKey: AEUGDBPKSAEQOU-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]-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
• Synonyms: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7363987
• LogD (pH = 7.4): 4.736426
• Log P: 4.7364264
• Molar Refractivity: 114.8261 cm^3
• Polarizability: 42.445618 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -6.75
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7