(2S,4S)-4-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 381984
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1([C@H](C(=O)NCc2cn(nc2)Cc2ccccc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C17H23N5O/c1-21-12-15(18)7-16(21)17(23)19-8-14-9-20-22(11-14)10-13-5-3-2-4-6-13/h2-6,9,11,15-16H,7-8,10,12,18H2,1H3,(H,19,23)/t15-,16-/m0/s1
• InChIKey: MDIIXXISQNHVQT-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.249478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8199027
• LogD (pH = 7.4): -1.6190666
• Log P: 0.32486686
• Molar Refractivity: 101.1819 cm^3
• Polarizability: 34.909668 Å^3
• Polar Surface Area: 76.18 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: -0.45
• LOG S: -2.41
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5