5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 438102
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nnn(c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H16N6O2/c23-16(24)15-14-13(17-10-18-14)6-7-21(15)8-11-9-22(20-19-11)12-4-2-1-3-5-12/h1-5,9-10,15H,6-8H2,(H,17,18)(H,23,24)
• InChIKey: LINBRXVWFKWOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.59405255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29276124
• LogD (pH = 7.4): -1.038038
• Log P: -0.3242108
• Molar Refractivity: 87.12 cm^3
• Polarizability: 33.386673 Å^3
• Polar Surface Area: 99.93 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: -0.07
• LOG S: -4.88
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4