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

• ChemBase ID: 818087
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: n1(cnc2c1cccc2)C(c1nc(n[nH]1)CCc1ccccc1)C
• Canonical SMILES: CC(n1cnc2c1cccc2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H19N5/c1-14(24-13-20-16-9-5-6-10-17(16)24)19-21-18(22-23-19)12-11-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,21,22,23)
• InChIKey: NLNFIRYRTXLWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.047131
• LogD (pH = 7.4): 4.3166533
• Log P: 4.3248563
• Molar Refractivity: 95.1075 cm^3
• Polarizability: 36.916878 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.46
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5