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

• ChemBase ID: 622791
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1(ncc(c1)CN(C(=O)[C@H]1NC[C@@H](C1)N)C)c1ccc(cc1)F
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN5O/c1-21(16(23)15-6-13(18)8-19-15)9-11-7-20-22(10-11)14-4-2-12(17)3-5-14/h2-5,7,10,13,15,19H,6,8-9,18H2,1H3/t13-,15+/m1/s1
• InChIKey: GYOASTMWIHSJMQ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.192322
• LogD (pH = 7.4): -2.0596778
• Log P: 0.24168226
• Molar Refractivity: 85.846 cm^3
• Polarizability: 33.483906 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -2.68
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4