5-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-indole

• ChemBase ID: 633856
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: n1c(noc1c1cnc(c2cc3c([nH]cc3)cc2)cc1)C1CC1
• Canonical SMILES: c1cc2c([nH]1)ccc(c2)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C18H14N4O/c1-2-11(1)17-21-18(23-22-17)14-4-6-16(20-10-14)12-3-5-15-13(9-12)7-8-19-15/h3-11,19H,1-2H2
• InChIKey: KXCFPNIKNUJWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-indole
• IUPAC Traditional name: 5-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-indole
• Synonyms: 5-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.100489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0005293
• LogD (pH = 7.4): 4.001661
• Log P: 4.0016756
• Molar Refractivity: 97.4931 cm^3
• Polarizability: 35.757496 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.61
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3