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

• ChemBase ID: 822769
• Molecular Formular: C15H14N6O
• Molecular Mass: 294.31126
• Monoisotopic Mass: 294.1229091
• SMILES: c1(nc(on1)CCCn1ncnc1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: c1cc(c2noc(n2)CCCn2cncn2)c2c(c1)[nH]cc2
• InChI: InChI=1S/C15H14N6O/c1-3-12(11-6-7-17-13(11)4-1)15-19-14(22-20-15)5-2-8-21-10-16-9-18-21/h1,3-4,6-7,9-10,17H,2,5,8H2
• InChIKey: ATPOPXIUCWKQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.955784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2120755
• LogD (pH = 7.4): 2.2123215
• Log P: 2.2123246
• Molar Refractivity: 104.6432 cm^3
• Polarizability: 31.805204 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -2.56
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5