4-[4-(1H-1,3-benzodiazol-2-yl)-1H-1,2,3-triazol-1-yl]-1-propylpyrrolidin-2-one

• ChemBase ID: 463589
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(c2nc3c([nH]2)cccc3)nnn(c1)C1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)n1nnc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N6O/c1-2-7-21-9-11(8-15(21)23)22-10-14(19-20-22)16-17-12-5-3-4-6-13(12)18-16/h3-6,10-11H,2,7-9H2,1H3,(H,17,18)
• InChIKey: RABYGCDTESPAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-1,3-benzodiazol-2-yl)-1H-1,2,3-triazol-1-yl]-1-propylpyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(1H-1,3-benzodiazol-2-yl)-1,2,3-triazol-1-yl]-1-propylpyrrolidin-2-one
• Synonyms: 4-[4-(1H-benzimidazol-2-yl)-1H-1,2,3-triazol-1-yl]-1-propylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8322282
• LogD (pH = 7.4): 1.8387558
• Log P: 1.8400868
• Molar Refractivity: 106.3319 cm^3
• Polarizability: 34.229694 Å^3
• Polar Surface Area: 79.7 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: 0.93
• LOG S: -2.26
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4