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

• ChemBase ID: 735146
• Molecular Formular: C16H16N8
• Molecular Mass: 320.35184
• Monoisotopic Mass: 320.14979255
• SMILES: c1(n(ccn1)CCCc1nnn[nH]1)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1cc(cc(c1)n1cccn1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C16H16N8/c1-4-13(12-14(5-1)24-10-3-7-18-24)16-17-8-11-23(16)9-2-6-15-19-21-22-20-15/h1,3-5,7-8,10-12H,2,6,9H2,(H,19,20,21,22)
• InChIKey: QUGIZMAQLGVLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0309525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64633673
• LogD (pH = 7.4): 0.20993826
• Log P: 0.552597
• Molar Refractivity: 103.0274 cm^3
• Polarizability: 34.504787 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: 0.8
• LOG S: -2.22
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6