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

• ChemBase ID: 446056
• Molecular Formular: C20H16N8
• Molecular Mass: 368.39464
• Monoisotopic Mass: 368.14979255
• SMILES: n1(nnnc1C)c1ccc(n2c(ncc2)c2cc(n3nccc3)ccc2)cc1
• Canonical SMILES: Cc1nnnn1c1ccc(cc1)n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H16N8/c1-15-23-24-25-28(15)18-8-6-17(7-9-18)26-13-11-21-20(26)16-4-2-5-19(14-16)27-12-3-10-22-27/h2-14H,1H3
• InChIKey: ZFZCGNYKMRSRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5981195
• LogD (pH = 7.4): 2.9976149
• Log P: 3.0074883
• Molar Refractivity: 128.8453 cm^3
• Polarizability: 41.867264 Å^3
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -4.88
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 4