(2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 647631
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N1([C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCc1cccnc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H25N5O2/c1-17-25-13-15-27(17)20-9-7-19(8-10-20)26-23(30)21-5-3-14-28(21)22(29)11-6-18-4-2-12-24-16-18/h2,4,7-10,12-13,15-16,21H,3,5-6,11,14H2,1H3,(H,26,30)/t21-/m0/s1
• InChIKey: DAPXGQZCPTXSFZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(2-methylimidazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-pyridin-3-ylpropanoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.513779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85047174
• LogD (pH = 7.4): 1.7590308
• Log P: 1.8945681
• Molar Refractivity: 125.4626 cm^3
• Polarizability: 44.27814 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -1.99
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6