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

• ChemBase ID: 653093
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2ncnn2CC)C1
• Canonical SMILES: CCn1ncnc1CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N6/c1-2-21-14(16-10-17-21)9-20-7-11(8-20)15-18-12-5-3-4-6-13(12)19-15/h3-6,10-11H,2,7-9H2,1H3,(H,18,19)
• InChIKey: BCIMILZDVNCNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30846846
• LogD (pH = 7.4): 1.1577333
• Log P: 1.1876601
• Molar Refractivity: 92.3912 cm^3
• Polarizability: 31.85162 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -1.5
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4