5-(1-{2-[(4-chlorophenyl)methoxy]ethyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase ID: 778238
• Molecular Formular: C15H14ClN5O
• Molecular Mass: 315.75756
• Monoisotopic Mass: 315.08868777
• SMILES: c1(nnn(c1)CCOCc1ccc(Cl)cc1)c1cncnc1
• Canonical SMILES: Clc1ccc(cc1)COCCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C15H14ClN5O/c16-14-3-1-12(2-4-14)10-22-6-5-21-9-15(19-20-21)13-7-17-11-18-8-13/h1-4,7-9,11H,5-6,10H2
• InChIKey: CUOGJQOELRCGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{2-[(4-chlorophenyl)methoxy]ethyl}-1H-1,2,3-triazol-4-yl)pyrimidine
• IUPAC Traditional name: 5-(1-{2-[(4-chlorophenyl)methoxy]ethyl}-1,2,3-triazol-4-yl)pyrimidine
• Synonyms: 5-(1-{2-[(4-chlorobenzyl)oxy]ethyl}-1H-1,2,3-triazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.411332
• LogD (pH = 7.4): 2.4113376
• Log P: 2.4113376
• Molar Refractivity: 95.2078 cm^3
• Polarizability: 33.024384 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -3.01
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6