(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 637780
• Molecular Formular: C19H33N5O3
• Molecular Mass: 379.49702
• Monoisotopic Mass: 379.25833994
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCCc1c[nH]nc1)CCOCCC
• Canonical SMILES: CCCOCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H33N5O3/c1-3-9-27-10-8-24-14-16(11-17(24)19(26)20-4-2)23-18(25)7-5-6-15-12-21-22-13-15/h12-13,16-17H,3-11,14H2,1-2H3,(H,20,26)(H,21,22)(H,23,25)/t16-,17-/m0/s1
• InChIKey: RJZXKPFOFXTHMS-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(2-propoxyethyl)-4-{[4-(1H-pyrazol-4-yl)butanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.79879963
• LogD (pH = 7.4): 0.39385363
• Log P: 0.48373112
• Molar Refractivity: 105.1731 cm^3
• Polarizability: 40.53152 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.01
• LOG S: -3.27
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 12