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

• ChemBase ID: 835643
• Molecular Formular: C27H31FN6O2S
• Molecular Mass: 522.6374432
• Monoisotopic Mass: 522.22132348
• SMILES: n1(c(nnc1CNC(=O)Cc1ccc(N2C(=O)NCC2)cc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C27H31FN6O2S/c28-21-8-12-23(13-9-21)34-24(31-32-27(34)37-18-20-4-2-1-3-5-20)17-30-25(35)16-19-6-10-22(11-7-19)33-15-14-29-26(33)36/h6-13,20H,1-5,14-18H2,(H,29,36)(H,30,35)
• InChIKey: DZUCXLCLAKEBAD-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-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• Synonyms: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.690559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9141216
• LogD (pH = 7.4): 3.9141343
• Log P: 3.9141364
• Molar Refractivity: 154.0148 cm^3
• Polarizability: 54.886005 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -8.4
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 9