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

• ChemBase ID: 545474
• Molecular Formular: C18H20ClFN4OS
• Molecular Mass: 394.8940032
• Monoisotopic Mass: 394.10303818
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C18H20ClFN4OS/c1-3-4-5-17(25)21-11-10-16-22-23-18(26-12-13(2)19)24(16)15-8-6-14(20)7-9-15/h3,6-9H,1-2,4-5,10-12H2,(H,21,25)
• InChIKey: ALNKIPMDINWYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4799087
• LogD (pH = 7.4): 3.4799342
• Log P: 3.4799347
• Molar Refractivity: 116.5699 cm^3
• Polarizability: 40.251503 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -6.17
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 10