(2S,4S)-4-amino-N,N-diethyl-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 553935
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1n[nH]c2c1cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1n[nH]c2c1cccc2)N)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-22(4-2)18(25)16-9-12(19)11-23(16)17(24)10-15-13-7-5-6-8-14(13)20-21-15/h5-8,12,16H,3-4,9-11,19H2,1-2H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: NNOJLSGFAWFNCL-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-(1H-indazol-3-ylacetyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7842128
• LogD (pH = 7.4): -1.5824026
• Log P: 0.1554989
• Molar Refractivity: 96.0834 cm^3
• Polarizability: 38.1071 Å^3
• Polar Surface Area: 95.32 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: 0.28
• LOG S: -3.25
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5