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

• ChemBase ID: 747298
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(c2cn(nc2)Cc2ccc(cc2)OC)n(nnn1)C
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nnnn1C
• InChI: InChI=1S/C13H14N6O/c1-18-13(15-16-17-18)11-7-14-19(9-11)8-10-3-5-12(20-2)6-4-10/h3-7,9H,8H2,1-2H3
• InChIKey: BYLJBIGYXBZIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3721267
• LogD (pH = 7.4): 1.3721436
• Log P: 1.3721439
• Molar Refractivity: 108.6154 cm^3
• Polarizability: 28.126707 Å^3
• Polar Surface Area: 70.65 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: 1.3
• LOG S: -2.28
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 4