2-cyclopentyl-N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)acetamide

• ChemBase ID: 369238
• Molecular Formular: C20H27FN4O3S
• Molecular Mass: 422.5167832
• Monoisotopic Mass: 422.17878996
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCC(O)CO)c1ccc(cc1)F
• Canonical SMILES: OCC(CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CC1CCCC1)O
• InChI: InChI=1S/C20H27FN4O3S/c21-15-5-7-16(8-6-15)25-18(23-24-20(25)29-13-17(27)12-26)9-10-22-19(28)11-14-3-1-2-4-14/h5-8,14,17,26-27H,1-4,9-13H2,(H,22,28)
• InChIKey: BVRQEJYWRXICIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2-cyclopentyl-N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)acetamide
• Synonyms: 2-cyclopentyl-N-{2-[5-[(2,3-dihydroxypropyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88827
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7633077
• LogD (pH = 7.4): 1.7633342
• Log P: 1.7633346
• Molar Refractivity: 122.2491 cm^3
• Polarizability: 43.12617 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.54
• LOG S: -5.12
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 10