N-[2-(benzylsulfanyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 350179
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCSCc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C18H25N5OS/c19-15-6-8-16(9-7-15)23-12-17(21-22-23)18(24)20-10-11-25-13-14-4-2-1-3-5-14/h1-5,12,15-16H,6-11,13,19H2,(H,20,24)/t15-,16+
• InChIKey: ZTPDFWHSMFEVKW-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(benzylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.737787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.828734
• LogD (pH = 7.4): -0.5405011
• Log P: 2.0271916
• Molar Refractivity: 113.0504 cm^3
• Polarizability: 39.051388 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.93
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7