2-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase ID: 718783
• Molecular Formular: C16H16ClN5O2
• Molecular Mass: 345.78354
• Monoisotopic Mass: 345.09925246
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)CCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H16ClN5O2/c1-10-15(17)11(2)22(19-10)8-7-21-9-14(18-20-21)12-5-3-4-6-13(12)16(23)24/h3-6,9H,7-8H2,1-2H3,(H,23,24)
• InChIKey: FXOQWYIQACYPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,2,3-triazol-4-yl}benzoic acid
• Synonyms: 2-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3739429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6886331
• LogD (pH = 7.4): -0.5514241
• Log P: 2.5558708
• Molar Refractivity: 112.8772 cm^3
• Polarizability: 34.92078 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: 2.52
• LOG S: -3.87
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5