3-[5-(1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 487882
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c1(c2[nH]c3c(c2)cccc3)c(ncn1CCC(=O)N1CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CCn1cnc(c1c1cc2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c29-22(27-13-6-7-14-27)12-15-28-17-25-23(18-8-2-1-3-9-18)24(28)21-16-19-10-4-5-11-20(19)26-21/h1-5,8-11,16-17,26H,6-7,12-15H2
• InChIKey: YUIUVJVSEUHUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(1H-indol-2-yl)-4-phenylimidazol-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2788243
• LogD (pH = 7.4): 3.4557803
• Log P: 3.4587202
• Molar Refractivity: 114.592 cm^3
• Polarizability: 47.769478 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -5.2
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5