5-(2,1,3-benzoxadiazol-4-ylmethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 454886
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c2c(non2)ccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cccc2c1non2
• InChI: InChI=1S/C14H13N5O3/c20-14(21)12-4-10-11(16-7-15-10)6-19(12)5-8-2-1-3-9-13(8)18-22-17-9/h1-3,7,12H,4-6H2,(H,15,16)(H,20,21)
• InChIKey: UJZVBISYDWRVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.592298
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1330395
• LogD (pH = 7.4): -2.011872
• Log P: -1.9122517
• Molar Refractivity: 76.6841 cm^3
• Polarizability: 29.929398 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.14
• LOG S: -4.88
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 3