5-(1-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 846595
• Molecular Formular: C16H16FN9
• Molecular Mass: 353.3569432
• Monoisotopic Mass: 353.15126978
• SMILES: n1(nc(cc1C)C)c1c(c2nnn(c2)C(c2nnn[nH]2)C)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)C(c1nnn[nH]1)C)n1nc(cc1C)C
• InChI: InChI=1S/C16H16FN9/c1-9-6-10(2)26(21-9)15-5-4-12(17)7-13(15)14-8-25(24-18-14)11(3)16-19-22-23-20-16/h4-8,11H,1-3H3,(H,19,20,22,23)
• InChIKey: GZWQORWFJOOJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(1-{4-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]-1,2,3-triazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(1-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.392237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2105905
• LogD (pH = 7.4): 0.63977456
• Log P: 2.0604556
• Molar Refractivity: 107.096 cm^3
• Polarizability: 35.761997 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -3.29
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 4