2-chloro-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase ID: 365528
• Molecular Formular: C16H15ClN4
• Molecular Mass: 298.7701
• Monoisotopic Mass: 298.09852418
• SMILES: n1c([nH]nc1CCc1ccccc1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H15ClN4/c17-14-8-6-13(11-18-14)10-16-19-15(20-21-16)9-7-12-4-2-1-3-5-12/h1-6,8,11H,7,9-10H2,(H,19,20,21)
• InChIKey: ABQBQRDRLIAPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC Traditional name: 2-chloro-5-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}pyridine
• Synonyms: 2-chloro-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.123472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0134506
• LogD (pH = 7.4): 4.013065
• Log P: 4.013867
• Molar Refractivity: 85.7386 cm^3
• Polarizability: 31.756464 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.66
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5