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

• ChemBase ID: 635088
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: n1c(nnn1CCc1nc(n[nH]1)CCc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N7/c1-3-7-15(8-4-1)11-12-17-20-18(22-21-17)13-14-26-24-19(23-25-26)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21,22)
• InChIKey: BOXDHFCDGWVVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.678473
• Log P: 4.6788826
• Molar Refractivity: 124.084 cm^3
• Polarizability: 37.822536 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.419766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6783576

供应商提供(Chembridge)

• Log P: 3.34
• LOG S: -4.57
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1