N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}pent-4-enamide

• ChemBase ID: 597279
• Molecular Formular: C20H25FN4O2S
• Molecular Mass: 404.5015032
• Monoisotopic Mass: 404.16822528
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C20H25FN4O2S/c1-2-3-10-19(26)22-12-11-18-23-24-20(28-14-15-7-6-13-27-15)25(18)17-9-5-4-8-16(17)21/h2,4-5,8-9,15H,1,3,6-7,10-14H2,(H,22,26)
• InChIKey: KEXPZWUUEGROGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}pent-4-enamide
• IUPAC Traditional name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}pent-4-enamide
• Synonyms: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9304852
• LogD (pH = 7.4): 2.9305105
• Log P: 2.9305108
• Molar Refractivity: 120.9457 cm^3
• Polarizability: 42.31081 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -5.89
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10