3-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 371794
• Molecular Formular: C10H16N6O2
• Molecular Mass: 252.27304
• Monoisotopic Mass: 252.13347378
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C10H16N6O2/c1-2-3-16-5-6(4-7(16)17)12-9(18)8-13-10(11)15-14-8/h6H,2-5H2,1H3,(H,12,18)(H3,11,13,14,15)
• InChIKey: JTHQDJGRIPBMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9437494
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.98591673
• LogD (pH = 7.4): -1.0905803
• Log P: -0.9843905
• Molar Refractivity: 66.3916 cm^3
• Polarizability: 23.752838 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.27
• LOG S: -1.27
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4