2-{1-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase ID: 316008
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1(nnn(c1)CCc1c[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c24-19(25)16-7-2-1-6-15(16)18-12-23(22-21-18)10-9-13-11-20-17-8-4-3-5-14(13)17/h1-8,11-12,20H,9-10H2,(H,24,25)
• InChIKey: NIVOUAVTMVXIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[2-(1H-indol-3-yl)ethyl]-1,2,3-triazol-4-yl}benzoic acid
• Synonyms: 2-{1-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2966926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6365094
• LogD (pH = 7.4): 0.39592353
• Log P: 3.822785
• Molar Refractivity: 105.7929 cm^3
• Polarizability: 37.883884 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -3.77
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5