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

• ChemBase ID: 551408
• Molecular Formular: C12H16N8
• Molecular Mass: 272.30904
• Monoisotopic Mass: 272.14979255
• SMILES: c1(n2ncc(c3cn(nc3)CCC(C)C)c2)nnn[nH]1
• Canonical SMILES: CC(CCn1ncc(c1)c1cnn(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C12H16N8/c1-9(2)3-4-19-7-10(5-13-19)11-6-14-20(8-11)12-15-17-18-16-12/h5-9H,3-4H2,1-2H3,(H,15,16,17,18)
• InChIKey: MZSSJICNCDWNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[1-(3-methylbutyl)pyrazol-4-yl]pyrazol-1-yl}-1H-1,2,3,4-tetrazole
• Synonyms: 1-(3-methylbutyl)-1'-(1H-tetrazol-5-yl)-1H,1'H-4,4'-bipyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6966352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4759789
• LogD (pH = 7.4): 0.3215526
• Log P: 1.6851077
• Molar Refractivity: 88.6154 cm^3
• Polarizability: 28.701694 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.82
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5