N-[(1R,3R)-3-aminocyclopentyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 530545
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C14H17N5O/c15-10-6-7-11(8-10)17-14(20)13-9-16-18-19(13)12-4-2-1-3-5-12/h1-5,9-11H,6-8,15H2,(H,17,20)/t10-,11-/m1/s1
• InChIKey: TYOYOKYHJDTBNK-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5579636
• LogD (pH = 7.4): -2.0088067
• Log P: 0.4608135
• Molar Refractivity: 76.3259 cm^3
• Polarizability: 29.37207 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -2.7
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3