(2S)-N-[3-(1H-pyrazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 387565
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(Nc1cc(n2nccc2)ccc1)[C@H]1N(CCCc2cnccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1CCCc1cccnc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H25N5O/c28-22(25-19-8-1-9-20(16-19)27-15-5-12-24-27)21-10-4-14-26(21)13-3-7-18-6-2-11-23-17-18/h1-2,5-6,8-9,11-12,15-17,21H,3-4,7,10,13-14H2,(H,25,28)/t21-/m0/s1
• InChIKey: RUQFRIXKRQZIPP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(1H-pyrazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(pyrazol-1-yl)phenyl]-1-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(3-pyridin-3-ylpropyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38257384
• LogD (pH = 7.4): 2.2856033
• Log P: 3.0460575
• Molar Refractivity: 111.8097 cm^3
• Polarizability: 42.762096 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -1.89
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7