5-(1-{5-[(2E)-pent-2-en-2-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 724061
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1(c(c(nc1)c1ccccc1)/C(=C/CC)/C)C(c1nnn[nH]1)C
• Canonical SMILES: CC/C=C(/c1c(ncn1C(c1nnn[nH]1)C)c1ccccc1)\C
• InChI: InChI=1S/C17H20N6/c1-4-8-12(2)16-15(14-9-6-5-7-10-14)18-11-23(16)13(3)17-19-21-22-20-17/h5-11,13H,4H2,1-3H3,(H,19,20,21,22)/b12-8+
• InChIKey: XYWVBKLATLVWAM-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{5-[(2E)-pent-2-en-2-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(1-{5-[(2E)-pent-2-en-2-yl]-4-phenylimidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(1-{5-[(1E)-1-methylbut-1-en-1-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.47328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3199384
• LogD (pH = 7.4): 1.926874
• Log P: 2.4260404
• Molar Refractivity: 93.4881 cm^3
• Polarizability: 35.404354 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.09
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5