N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 636898
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C15H18N4O2/c20-15(13-9-16-19-18-13)17-12-7-4-8-14(12)21-10-11-5-2-1-3-6-11/h1-3,5-6,9,12,14H,4,7-8,10H2,(H,17,20)(H,16,18,19)/t12-,14-/m1/s1
• InChIKey: LRLLYMOGTZTWGM-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1560907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4539782
• LogD (pH = 7.4): 0.42521504
• Log P: 1.5382693
• Molar Refractivity: 79.0935 cm^3
• Polarizability: 29.725801 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.6
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5