1-[3-(2-phenylethyl)-1H-1,2,4-triazole-5-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 823903
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O/c25-20(24-14-6-10-16-9-4-5-11-17(16)24)19-21-18(22-23-19)13-12-15-7-2-1-3-8-15/h1-5,7-9,11H,6,10,12-14H2,(H,21,22,23)
• InChIKey: ZJJAUMAZGPGVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-phenylethyl)-1H-1,2,4-triazole-5-carbonyl]-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-[5-(2-phenylethyl)-2H-1,2,4-triazole-3-carbonyl]-3,4-dihydro-2H-quinoline
• Synonyms: 1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]carbonyl}-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7514095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0998616
• LogD (pH = 7.4): 3.4375083
• Log P: 4.1228633
• Molar Refractivity: 98.904 cm^3
• Polarizability: 36.79173 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.52
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4