(2S)-1-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 459087
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: N1(C(=O)Cn2ccc(=O)cc2)[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cn1ccc(=O)cc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N5O3/c27-18-7-12-24(13-8-18)15-20(28)25-10-2-6-19(25)21(29)23-16-4-1-5-17(14-16)26-11-3-9-22-26/h1,3-5,7-9,11-14,19H,2,6,10,15H2,(H,23,29)/t19-/m0/s1
• InChIKey: QOTQPZAMSXDWAF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(4-oxopyridin-1-yl)acetyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(4-oxopyridin-1(4H)-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3909929
• LogD (pH = 7.4): 1.3910484
• Log P: 1.3910499
• Molar Refractivity: 110.6212 cm^3
• Polarizability: 41.187992 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -2.36
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5