(2S,4R)-4-amino-N-ethyl-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 611525
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: N1(C(=O)c2cc(n[nH]2)c2ccncc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]nc(c1)c1ccncc1)N
• InChI: InChI=1S/C16H20N6O2/c1-2-19-15(23)14-7-11(17)9-22(14)16(24)13-8-12(20-21-13)10-3-5-18-6-4-10/h3-6,8,11,14H,2,7,9,17H2,1H3,(H,19,23)(H,20,21)/t11-,14+/m1/s1
• InChIKey: VSKYLHJQDXMHMF-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5307455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0213575
• LogD (pH = 7.4): -2.8091278
• Log P: -1.6215318
• Molar Refractivity: 88.9158 cm^3
• Polarizability: 34.93186 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.79
• LOG S: -0.52
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4