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

• ChemBase ID: 864270
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: c1(nc2c([nH]1)cccc2)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N5/c1-2-6-13(7-3-1)10-11-16-21-18(23-22-16)12-17-19-14-8-4-5-9-15(14)20-17/h1-9H,10-12H2,(H,19,20)(H,21,22,23)
• InChIKey: PPNNHOBHPFCRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.120345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8262017
• LogD (pH = 7.4): 4.0977645
• Log P: 4.110919
• Molar Refractivity: 90.4171 cm^3
• Polarizability: 35.072052 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.14
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5