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

• ChemBase ID: 609518
• Molecular Formular: C20H15N7
• Molecular Mass: 353.38
• Monoisotopic Mass: 353.13889352
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnn[nH]1)c1nc2c(cc1)cccc2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc2c(n1)cccc2)Cc1[nH]nnn1
• InChI: InChI=1S/C20H15N7/c1-2-7-15(8-3-1)19-20(27(13-21-19)12-18-23-25-26-24-18)17-11-10-14-6-4-5-9-16(14)22-17/h1-11,13H,12H2,(H,23,24,25,26)
• InChIKey: VLOLXRMTCXXMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.718683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4013138
• LogD (pH = 7.4): 1.6916777
• Log P: 2.6944184
• Molar Refractivity: 103.4369 cm^3
• Polarizability: 42.173714 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.73
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4