3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 548614
• Molecular Formular: C25H24N6O2
• Molecular Mass: 440.49706
• Monoisotopic Mass: 440.19607404
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)n1cccn1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N6O2/c32-23(27-16-18-5-3-6-20(15-18)31-14-4-13-28-31)10-12-25-30-29-24(33-25)11-9-19-17-26-22-8-2-1-7-21(19)22/h1-8,13-15,17,26H,9-12,16H2,(H,27,32)
• InChIKey: IDERHKNESYADAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.630316
• LogD (pH = 7.4): 2.6303725
• Log P: 2.6303732
• Molar Refractivity: 126.8609 cm^3
• Polarizability: 49.00212 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.38
• LOG S: -6.82
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 9