(2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 687679
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCn1nccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCn1cccn1
• InChI: InChI=1S/C14H23N5O2/c1-10(2)17-14(21)12-8-11(15)9-19(12)13(20)4-7-18-6-3-5-16-18/h3,5-6,10-12H,4,7-9,15H2,1-2H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: GMLKZVDDZIQTGX-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[3-(pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.152062
• LogD (pH = 7.4): -2.9501388
• Log P: -1.2122145
• Molar Refractivity: 89.5936 cm^3
• Polarizability: 30.638918 Å^3
• Polar Surface Area: 93.25 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: -0.95
• LOG S: -1.84
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5