N-[3-(cyclohexylsulfanyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 445222
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCCSC2CCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCCCSC1CCCCC1
• InChI: InChI=1S/C18H24N4OS/c23-18(19-11-6-12-24-14-7-2-1-3-8-14)16-10-5-4-9-15(16)17-20-13-21-22-17/h4-5,9-10,13-14H,1-3,6-8,11-12H2,(H,19,23)(H,20,21,22)
• InChIKey: KGWJHTMCLOMNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4078531
• LogD (pH = 7.4): 3.3925445
• Log P: 3.408091
• Molar Refractivity: 111.2556 cm^3
• Polarizability: 38.271877 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.26
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7