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

• ChemBase ID: 331948
• Molecular Formular: C16H16N8
• Molecular Mass: 320.35184
• Monoisotopic Mass: 320.14979255
• SMILES: n1n[nH]c(n1)CCCn1c(ncc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: n1nnc([nH]1)CCCn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H16N8/c1(2-15-19-21-22-20-15)9-23-11-8-18-16(23)13-3-5-14(6-4-13)24-10-7-17-12-24/h3-8,10-12H,1-2,9H2,(H,19,20,21,22)
• InChIKey: ZIDXVKNFPRIBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.024473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2354427
• LogD (pH = 7.4): -0.15365945
• Log P: -0.18665548
• Molar Refractivity: 112.6141 cm^3
• Polarizability: 34.509216 Å^3
• Polar Surface Area: 90.1 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: 0.66
• LOG S: -2.1
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6