4-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase ID: 740765
• Molecular Formular: C14H12N8
• Molecular Mass: 292.29868
• Monoisotopic Mass: 292.11849242
• SMILES: n1(nnc(c1)c1c2c(ncc1)cccc2)C(c1nnn[nH]1)C
• Canonical SMILES: CC(n1nnc(c1)c1ccnc2c1cccc2)c1nnn[nH]1
• InChI: InChI=1S/C14H12N8/c1-9(14-17-19-20-18-14)22-8-13(16-21-22)11-6-7-15-12-5-3-2-4-10(11)12/h2-9H,1H3,(H,17,18,19,20)
• InChIKey: VBIWSKXMYYSTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.392386
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.809014
• LogD (pH = 7.4): 0.2379865
• Log P: 1.6614504
• Molar Refractivity: 92.698 cm^3
• Polarizability: 32.092995 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -1.93
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 3