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

• ChemBase ID: 577216
• Molecular Formular: C25H29FN4O3S
• Molecular Mass: 484.5861632
• Monoisotopic Mass: 484.19444003
• SMILES: n1(c(nnc1CNC(=O)c1cc(cc(c1)OC)OC)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C25H29FN4O3S/c1-32-21-12-18(13-22(14-21)33-2)24(31)27-15-23-28-29-25(34-16-17-6-4-3-5-7-17)30(23)20-10-8-19(26)9-11-20/h8-14,17H,3-7,15-16H2,1-2H3,(H,27,31)
• InChIKey: JKCDEUGUCSRSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7982316
• LogD (pH = 7.4): 4.7982464
• Log P: 4.7982464
• Molar Refractivity: 143.3065 cm^3
• Polarizability: 50.73934 Å^3
• Polar Surface Area: 78.27 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: 4.9
• LOG S: -7.92
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7