3-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 227626
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c1(cc(n[nH]1)c1occc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccco1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N4O2/c23-18(16-10-15(21-22-16)17-6-3-9-24-17)19-8-7-12-11-20-14-5-2-1-4-13(12)14/h1-6,9-11,20H,7-8H2,(H,19,23)(H,21,22)
• InChIKey: YJNOSYDMEXTQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-2H-pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164283536
• PubChem CID: 71754748

CALCULATED PROPERTIES

• Acid pKa: 8.636452
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.4766552
• LogD (pH = 7.4): 2.4530892
• Log P: 2.476966
• Molar Refractivity: 91.2072 cm^3
• Polarizability: 36.296505 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds