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

• ChemBase ID: 326188
• Molecular Formular: C17H16N6S
• Molecular Mass: 336.41414
• Monoisotopic Mass: 336.11571554
• SMILES: c1(c2n(ccn2)CCCc2nnn[nH]2)sc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C17H16N6S/c1-2-5-13(6-3-1)14-8-9-15(24-14)17-18-10-12-23(17)11-4-7-16-19-21-22-20-16/h1-3,5-6,8-10,12H,4,7,11H2,(H,19,20,21,22)
• InChIKey: YVVSLEHGBZRECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.3331137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4488158
• LogD (pH = 7.4): 1.5645028
• Log P: 2.4708543
• Molar Refractivity: 106.4759 cm^3
• Polarizability: 37.04971 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.71
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6