1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,3-dihydro-1H-indole

• ChemBase ID: 567730
• Molecular Formular: C15H16N6
• Molecular Mass: 280.32774
• Monoisotopic Mass: 280.14364454
• SMILES: c1(nnn(c1)CCN1c2c(CC1)cccc2)c1ncc[nH]1
• Canonical SMILES: c1ccc2c(c1)N(CC2)CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H16N6/c1-2-4-14-12(3-1)5-8-20(14)9-10-21-11-13(18-19-21)15-16-6-7-17-15/h1-4,6-7,11H,5,8-10H2,(H,16,17)
• InChIKey: PRJSQYPTYONQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-2,3-dihydroindole
• Synonyms: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}indoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1699889
• LogD (pH = 7.4): 2.2606077
• Log P: 2.262034
• Molar Refractivity: 102.83 cm^3
• Polarizability: 30.568722 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: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.29
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4