4-[1-(5-hydroxypentyl)-1H-1,2,3-triazol-4-yl]benzoic acid

• ChemBase ID: 432518
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1nn(cc1c1ccc(C(=O)O)cc1)CCCCCO
• Canonical SMILES: OCCCCCn1nnc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H17N3O3/c18-9-3-1-2-8-17-10-13(15-16-17)11-4-6-12(7-5-11)14(19)20/h4-7,10,18H,1-3,8-9H2,(H,19,20)
• InChIKey: RUDNLPMUAIGNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8482955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3870611
• LogD (pH = 7.4): -1.1968831
• Log P: 2.0426776
• Molar Refractivity: 85.7421 cm^3
• Polarizability: 29.288488 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.28
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7