3-[6-amino-4-(2,1,3-benzoxadiazol-4-yl)-5-cyanopyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 473165
• Molecular Formular: C16H9N7O3
• Molecular Mass: 347.28776
• Monoisotopic Mass: 347.07668718
• SMILES: c1(c2c3c(non3)ccc2)c(c(nc(c2cc([nH]n2)C(=O)O)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc2c1non2)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C16H9N7O3/c17-6-9-8(7-2-1-3-10-14(7)23-26-22-10)4-11(19-15(9)18)12-5-13(16(24)25)21-20-12/h1-5H,(H2,18,19)(H,20,21)(H,24,25)
• InChIKey: XDKSCSXKZZQAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-amino-4-(2,1,3-benzoxadiazol-4-yl)-5-cyanopyridin-2-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[6-amino-4-(2,1,3-benzoxadiazol-4-yl)-5-cyanopyridin-2-yl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-[6-amino-4-(2,1,3-benzoxadiazol-4-yl)-5-cyanopyridin-2-yl]-1H-pyrazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4823945
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.33356652
• LogD (pH = 7.4): -1.7047267
• Log P: 1.6751432
• Molar Refractivity: 91.0629 cm^3
• Polarizability: 36.109486 Å^3
• Polar Surface Area: 167.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 2.01
• LOG S: -3.71
• Polar Surface Area: 167.6 Å^2
• Rotatable Bonds: 3