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

• ChemBase ID: 595381
• Molecular Formular: C18H16ClFN4OS2
• Molecular Mass: 422.9272432
• Monoisotopic Mass: 422.04380905
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1cccs1
• InChI: InChI=1S/C18H16ClFN4OS2/c1-12(19)11-27-18-23-22-16(24(18)14-6-4-13(20)5-7-14)8-9-21-17(25)15-3-2-10-26-15/h2-7,10H,1,8-9,11H2,(H,21,25)
• InChIKey: DJUDPDCSGYVNJY-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)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9612794
• LogD (pH = 7.4): 3.961305
• Log P: 3.9613054
• Molar Refractivity: 120.2573 cm^3
• Polarizability: 41.22289 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -7.25
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8