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

• ChemBase ID: 822138
• Molecular Formular: C27H30FN5O2S
• Molecular Mass: 507.6228032
• Monoisotopic Mass: 507.21042445
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SCC1CCCCC1
• InChI: InChI=1S/C27H30FN5O2S/c28-21-11-13-22(14-12-21)33-24(30-31-27(33)36-18-19-6-2-1-3-7-19)17-29-26(35)20-8-4-9-23(16-20)32-15-5-10-25(32)34/h4,8-9,11-14,16,19H,1-3,5-7,10,15,17-18H2,(H,29,35)
• InChIKey: IZUOIFMRCQHPDU-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-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4423537
• LogD (pH = 7.4): 4.442368
• Log P: 4.4423685
• Molar Refractivity: 151.2543 cm^3
• Polarizability: 53.529865 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.8
• LOG S: -8.67
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8