3-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 411125
• Molecular Formular: C9H15N5O3
• Molecular Mass: 241.2471
• Monoisotopic Mass: 241.11748937
• SMILES: c1(nc(n[nH]1)N)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1nc(n[nH]1)N
• InChI: InChI=1S/C9H15N5O3/c1-2-17-6-4-16-3-5(6)11-8(15)7-12-9(10)14-13-7/h5-6H,2-4H2,1H3,(H,11,15)(H3,10,12,13,14)/t5-,6-/m0/s1
• InChIKey: ZZSGJVSDMQBPBD-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9306965
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.898075
• LogD (pH = 7.4): -1.0055367
• Log P: -0.8965024
• Molar Refractivity: 61.2252 cm^3
• Polarizability: 22.128725 Å^3
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -0.91
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 4