2-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)benzoic acid

• ChemBase ID: 638793
• Molecular Formular: C16H12N6O2
• Molecular Mass: 320.30548
• Monoisotopic Mass: 320.10217365
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C16H12N6O2/c23-16(24)12-6-2-1-5-11(12)13-9-21(20-17-13)10-15-19-18-14-7-3-4-8-22(14)15/h1-9H,10H2,(H,23,24)
• InChIKey: WUQVZOMEOUYCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazol-4-yl)benzoic acid
• Synonyms: 2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.8517385
• LogD (pH = 7.4): -2.0923803
• Log P: 1.066064
• Molar Refractivity: 99.373 cm^3
• Polarizability: 32.984867 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3449967
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.25
• LOG S: -2.6
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1