5-(1-{4-[2-(2-phenylethynyl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 628485
• Molecular Formular: C19H15N7
• Molecular Mass: 341.3693
• Monoisotopic Mass: 341.13889352
• SMILES: n1(nnc(c1)c1c(C#Cc2ccccc2)cccc1)C(c1nnn[nH]1)C
• Canonical SMILES: CC(n1nnc(c1)c1ccccc1C#Cc1ccccc1)c1nnn[nH]1
• InChI: InChI=1S/C19H15N7/c1-14(19-21-23-24-22-19)26-13-18(20-25-26)17-10-6-5-9-16(17)12-11-15-7-3-2-4-8-15/h2-10,13-14H,1H3,(H,21,22,23,24)
• InChIKey: AGOQJXJHSGSNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3894496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7726336
• LogD (pH = 7.4): 2.2014012
• Log P: 3.7965686
• Molar Refractivity: 106.6133 cm^3
• Polarizability: 37.637337 Å^3
• Polar Surface Area: 85.17 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: 3.29
• LOG S: -4.5
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5