1-[(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 430920
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cnn2c1[nH]cc2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H17N7O3/c23-14(11-6-17-22-5-3-16-13(11)22)20-4-1-2-10(7-20)8-21-9-12(15(24)25)18-19-21/h3,5-6,9-10,16H,1-2,4,7-8H2,(H,24,25)
• InChIKey: GVQRFHZMXQUBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0246243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8782248
• LogD (pH = 7.4): -2.9095147
• Log P: 0.5621155
• Molar Refractivity: 109.0112 cm^3
• Polarizability: 32.188854 Å^3
• Polar Surface Area: 121.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.64
• LOG S: -2.46
• Polar Surface Area: 121.41 Å^2
• Rotatable Bonds: 4