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

• ChemBase ID: 382089
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c1(n(c2cc(n3nnnc3)ccc2)ccn1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1c1cccc(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C18H16N6/c1-14(15-6-3-2-4-7-15)18-19-10-11-23(18)16-8-5-9-17(12-16)24-13-20-21-22-24/h2-14H,1H3
• InChIKey: MRHPOSHUNYKXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5239263
• LogD (pH = 7.4): 3.2326164
• Log P: 3.2742255
• Molar Refractivity: 104.6784 cm^3
• Polarizability: 35.95629 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -4.27
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4