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

• ChemBase ID: 652403
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: n1c(c(n(c1)CCCc1nnn[nH]1)C(CCC)C)c1ccccc1
• Canonical SMILES: CCCC(c1n(CCCc2nnn[nH]2)cnc1c1ccccc1)C
• InChI: InChI=1S/C18H24N6/c1-3-8-14(2)18-17(15-9-5-4-6-10-15)19-13-24(18)12-7-11-16-20-22-23-21-16/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3,(H,20,21,22,23)
• InChIKey: QFZDSLQQQGLHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0313582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.546853
• LogD (pH = 7.4): 2.1084535
• Log P: 2.4505816
• Molar Refractivity: 97.6756 cm^3
• Polarizability: 37.25085 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.16
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8