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

• ChemBase ID: 586969
• Molecular Formular: C9H13N7O
• Molecular Mass: 235.24582
• Monoisotopic Mass: 235.11815807
• SMILES: c1(nc(n[nH]1)N)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1[nH]nc(n1)N)C
• InChI: InChI=1S/C9H13N7O/c1-5(6-3-11-16(2)4-6)12-8(17)7-13-9(10)15-14-7/h3-5H,1-2H3,(H,12,17)(H3,10,13,14,15)
• InChIKey: YWKZCEWJGRFRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.931475
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5401068
• LogD (pH = 7.4): -0.64732414
• Log P: -0.5384603
• Molar Refractivity: 74.953 cm^3
• Polarizability: 22.196587 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.48
• LOG S: -0.96
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 3