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

• ChemBase ID: 560256
• Molecular Formular: C24H27FN4O2S
• Molecular Mass: 454.5601832
• Monoisotopic Mass: 454.18387534
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C24H27FN4O2S/c1-31-21-10-6-5-9-20(21)23(30)26-15-22-27-28-24(32-16-17-7-3-2-4-8-17)29(22)19-13-11-18(25)12-14-19/h5-6,9-14,17H,2-4,7-8,15-16H2,1H3,(H,26,30)
• InChIKey: WPGITHLMJOXNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.955903
• LogD (pH = 7.4): 4.9559174
• Log P: 4.955918
• Molar Refractivity: 136.8433 cm^3
• Polarizability: 48.210636 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.81
• LOG S: -7.8
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7