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

• ChemBase ID: 721478
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCSCc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCSCc1ccccc1
• InChI: InChI=1S/C19H27N5OS/c20-16-7-9-17(10-8-16)24-13-18(22-23-24)19(25)21-11-4-12-26-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-17H,4,7-12,14,20H2,(H,21,25)/t16-,17+
• InChIKey: CPZQNWXRGUQTKE-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.61286765
• LogD (pH = 7.4): -0.32466963
• Log P: 2.2444258
• Molar Refractivity: 117.7618 cm^3
• Polarizability: 40.89134 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.17
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 8