1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 317218
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2N(Cc3ncc[nH]3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ncc[nH]1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O/c29-23(21-9-4-12-28(21)15-22-24-10-11-25-22)26-18-7-3-6-16(13-18)20-14-17-5-1-2-8-19(17)27-20/h1-3,5-8,10-11,13-14,21,27H,4,9,12,15H2,(H,24,25)(H,26,29)
• InChIKey: HOFWGDJDWZBRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-indol-2-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.513728
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2259083
• LogD (pH = 7.4): 3.0273747
• Log P: 3.0653665
• Molar Refractivity: 114.6309 cm^3
• Polarizability: 45.996777 Å^3
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.48
• LOG S: -4.84
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5