3-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-indole

• ChemBase ID: 672039
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: c1(nnn(c1)CCc1c[nH]c2c1cccc2)c1cncnc1
• Canonical SMILES: c1ncc(cn1)c1nnn(c1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H14N6/c1-2-4-15-14(3-1)12(9-19-15)5-6-22-10-16(20-21-22)13-7-17-11-18-8-13/h1-4,7-11,19H,5-6H2
• InChIKey: XDLBMKDIXGZHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-indole
• IUPAC Traditional name: 3-{2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}-1H-indole
• Synonyms: 3-[2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)ethyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.050028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2416859
• LogD (pH = 7.4): 2.2416916
• Log P: 2.2416916
• Molar Refractivity: 95.201 cm^3
• Polarizability: 33.793556 Å^3
• Polar Surface Area: 72.28 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: 1.13
• LOG S: -2.28
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4