1-{[4-(4-chloro-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 401176
• Molecular Formular: C15H15ClFN3O2
• Molecular Mass: 323.7499032
• Monoisotopic Mass: 323.08368264
• SMILES: n1nc(cn1CC1(C(=O)O)CCCC1)c1cc(c(cc1)Cl)F
• Canonical SMILES: OC(=O)C1(CCCC1)Cn1nnc(c1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H15ClFN3O2/c16-11-4-3-10(7-12(11)17)13-8-20(19-18-13)9-15(14(21)22)5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2,(H,21,22)
• InChIKey: JZUQGRIEUBWJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-chloro-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[4-(4-chloro-3-fluorophenyl)-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• Synonyms: 1-{[4-(4-chloro-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9969208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.526988
• LogD (pH = 7.4): 0.87860715
• Log P: 4.03946
• Molar Refractivity: 90.3631 cm^3
• Polarizability: 31.50397 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.74
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4