(2S,4S)-4-amino-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 534610
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCCn1nc(cc1C)C)N
• InChI: InChI=1S/C15H25N5O2/c1-10-7-11(2)20(18-10)6-4-5-14(21)19-9-12(16)8-13(19)15(22)17-3/h7,12-13H,4-6,8-9,16H2,1-3H3,(H,17,22)/t12-,13-/m0/s1
• InChIKey: KQSDFQBCJZITBP-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.19428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.308779
• LogD (pH = 7.4): -3.1039662
• Log P: -1.3660047
• Molar Refractivity: 94.9224 cm^3
• Polarizability: 32.31883 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: -0.69
• LOG S: -2.16
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5