3-[3-(1H-indol-3-ylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid

• ChemBase ID: 332189
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N4O3/c23-17(24)11-4-3-5-13(8-11)22-16(20-21-18(22)25)9-12-10-19-15-7-2-1-6-14(12)15/h1-8,10,19H,9H2,(H,21,25)(H,23,24)
• InChIKey: FYBUCFZPTCCQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-indol-3-ylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid
• IUPAC Traditional name: 3-[3-(1H-indol-3-ylmethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoic acid
• Synonyms: 3-[3-(1H-indol-3-ylmethyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8937786
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3006974
• LogD (pH = 7.4): -0.31007317
• Log P: 2.9124608
• Molar Refractivity: 90.9045 cm^3
• Polarizability: 35.294765 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.1
• LOG S: -4.28
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 4