2-{4-[5-(cyclohexylsulfanyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 639614
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: c1(nnn(c1)CCN)c1oc(cc1)SC1CCCCC1
• Canonical SMILES: NCCn1nnc(c1)c1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C14H20N4OS/c15-8-9-18-10-12(16-17-18)13-6-7-14(19-13)20-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9,15H2
• InChIKey: AKVUZRJXNZAOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(cyclohexylsulfanyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[5-(cyclohexylsulfanyl)furan-2-yl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: (2-{4-[5-(cyclohexylthio)-2-furyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3742049
• LogD (pH = 7.4): 0.45353973
• Log P: 2.6257913
• Molar Refractivity: 91.5481 cm^3
• Polarizability: 32.60597 Å^3
• Polar Surface Area: 69.87 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: 2.95
• LOG S: -2.84
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 5