2-{4-phenyl-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-5-yl}quinoline

• ChemBase ID: 338025
• Molecular Formular: C22H19N7
• Molecular Mass: 381.43316
• Monoisotopic Mass: 381.17019364
• SMILES: c1(c(ncn1CCCc1nnn[nH]1)c1ccccc1)c1nc2c(cc1)cccc2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc2c(n1)cccc2)CCCc1nnn[nH]1
• InChI: InChI=1S/C22H19N7/c1-2-8-17(9-3-1)21-22(19-13-12-16-7-4-5-10-18(16)24-19)29(15-23-21)14-6-11-20-25-27-28-26-20/h1-5,7-10,12-13,15H,6,11,14H2,(H,25,26,27,28)
• InChIKey: VLCKVLSRBSJTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-phenyl-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-5-yl}quinoline
• IUPAC Traditional name: 2-{5-phenyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]imidazol-4-yl}quinoline
• Synonyms: 2-{4-phenyl-1-[3-(1H-tetrazol-5-yl)propyl]-1H-imidazol-5-yl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.1103516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2326436
• LogD (pH = 7.4): 2.2631402
• Log P: 3.4144526
• Molar Refractivity: 112.8913 cm^3
• Polarizability: 45.785103 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.34
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6