1-(1H-indol-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 564125
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(c[nH]c2c1cccc2)CN1C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]c2c1cccc2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H25N5O/c1-17-25-12-14-29(17)20-10-8-19(9-11-20)27-24(30)23-7-4-13-28(23)16-18-15-26-22-6-3-2-5-21(18)22/h2-3,5-6,8-12,14-15,23,26H,4,7,13,16H2,1H3,(H,27,30)
• InChIKey: FKJFKRVRDQUGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1H-indol-3-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1H-indol-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.535002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09709339
• LogD (pH = 7.4): 2.493602
• Log P: 3.4296727
• Molar Refractivity: 129.7245 cm^3
• Polarizability: 47.068665 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.83
• LOG S: -5.0
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5