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

• ChemBase ID: 467775
• Molecular Formular: C20H20FN5OS
• Molecular Mass: 397.4691032
• Monoisotopic Mass: 397.13725951
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C20H20FN5OS/c1-2-3-4-19(27)23-13-18-24-25-20(28-14-15-9-11-22-12-10-15)26(18)17-7-5-16(21)6-8-17/h2,5-12H,1,3-4,13-14H2,(H,23,27)
• InChIKey: DHYPVOSKLKTPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.601768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8257225
• LogD (pH = 7.4): 2.9359555
• Log P: 2.937617
• Molar Refractivity: 120.2933 cm^3
• Polarizability: 41.81054 Å^3
• Polar Surface Area: 72.7 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: 1.32
• LOG S: -5.76
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9