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

• ChemBase ID: 382277
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: n1(cnc2c1cccc2)C(c1nc(n[nH]1)Cc1ccccc1)C
• Canonical SMILES: CC(n1cnc2c1cccc2)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H17N5/c1-13(23-12-19-15-9-5-6-10-16(15)23)18-20-17(21-22-18)11-14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,20,21,22)
• InChIKey: CHMZYMMMMLWLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.792837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6267593
• LogD (pH = 7.4): 3.882521
• Log P: 3.9046173
• Molar Refractivity: 90.5065 cm^3
• Polarizability: 35.147278 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.04
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4