(2S,4S)-4-amino-N,N-diethyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 653722
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]nc1c1cccc(c1)F)N)CC
• InChI: InChI=1S/C19H26FN5O/c1-3-24(4-2)19(26)17-9-16(21)12-25(17)11-14-10-22-23-18(14)13-6-5-7-15(20)8-13/h5-8,10,16-17H,3-4,9,11-12,21H2,1-2H3,(H,22,23)/t16-,17-/m0/s1
• InChIKey: WFZKTMSJSPURNG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6258016
• LogD (pH = 7.4): -0.35711935
• Log P: 1.5897872
• Molar Refractivity: 100.7278 cm^3
• Polarizability: 39.678146 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.62
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6