3-amino-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 367991
• Molecular Formular: C10H15N7O
• Molecular Mass: 249.2724
• Monoisotopic Mass: 249.13380814
• SMILES: c1(nc(n[nH]1)N)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(n1)N)CCn1cccn1
• InChI: InChI=1S/C10H15N7O/c1-7(3-6-17-5-2-4-12-17)13-9(18)8-14-10(11)16-15-8/h2,4-5,7H,3,6H2,1H3,(H,13,18)(H3,11,14,15,16)
• InChIKey: BXBQKOKPRAZMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-[4-(pyrazol-1-yl)butan-2-yl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9517684
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40288734
• LogD (pH = 7.4): -0.50572944
• Log P: -0.40125284
• Molar Refractivity: 79.2948 cm^3
• Polarizability: 24.098158 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.73
• LOG S: -1.71
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5