2-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

• ChemBase ID: 563341
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: c1(nnn(c1)Cc1c(n2nccc2)cccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C19H15N5O2/c25-19(26)16-8-3-2-7-15(16)17-13-23(22-21-17)12-14-6-1-4-9-18(14)24-11-5-10-20-24/h1-11,13H,12H2,(H,25,26)
• InChIKey: WENSJPONUCTXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{[2-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazol-4-yl)benzoic acid
• Synonyms: 2-{1-[2-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3055468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3347516
• LogD (pH = 7.4): 0.094296746
• Log P: 3.346776
• Molar Refractivity: 108.3131 cm^3
• Polarizability: 37.975063 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.48
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5