4-{2-[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine

• ChemBase ID: 865919
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: n1nc(cn1CCc1ccncc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nnn(c1)CCc1ccncc1
• InChI: InChI=1S/C17H18N4/c1-2-4-15(5-3-1)6-7-17-14-21(20-19-17)13-10-16-8-11-18-12-9-16/h1-5,8-9,11-12,14H,6-7,10,13H2
• InChIKey: UEWQUWVVNJWTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine
• IUPAC Traditional name: 4-{2-[4-(2-phenylethyl)-1,2,3-triazol-1-yl]ethyl}pyridine
• Synonyms: 4-{2-[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9823275
• LogD (pH = 7.4): 3.2214942
• Log P: 3.2259705
• Molar Refractivity: 94.4435 cm^3
• Polarizability: 31.608961 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -2.31
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6