5-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 592152
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(cc2)SC2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C18H26N4OS/c1-13-19-18(21-20-13)16-8-5-11-22(16)12-14-9-10-17(23-14)24-15-6-3-2-4-7-15/h9-10,15-16H,2-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: JDNHHZISDILUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(1-{[5-(cyclohexylthio)-2-furyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.359864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0521069
• LogD (pH = 7.4): 3.6174214
• Log P: 3.678763
• Molar Refractivity: 98.8282 cm^3
• Polarizability: 37.862175 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.43
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5