2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-indole

• ChemBase ID: 427957
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1c(c2[nH]c3c(c2)cccc3)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-2-4-12-11(3-1)9-13(16-12)15-17-14(18-19-15)10-5-7-20-8-6-10/h1-4,9-10,16H,5-8H2,(H,17,18,19)
• InChIKey: CASGLGXCMYJTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-indole
• IUPAC Traditional name: 2-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-1H-indole
• Synonyms: 2-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6167746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4967399
• LogD (pH = 7.4): 2.301311
• Log P: 2.4999905
• Molar Refractivity: 88.3602 cm^3
• Polarizability: 30.827976 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.38
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 2